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Structure paper

TitleCrystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Journal, issue, pagesNat Commun, Vol. 11, Page 5047-5047, Year 2020
Publish dateMar 3, 2020 (structure data deposition date)
AuthorsDouangamath, A. / Fearon, D. / Gehrtz, P. / Krojer, T. / Lukacik, P. / Owen, C.D. / Resnick, E. / Strain-Damerell, C. / Aimon, A. / Abranyi-Balogh, P. ...Douangamath, A. / Fearon, D. / Gehrtz, P. / Krojer, T. / Lukacik, P. / Owen, C.D. / Resnick, E. / Strain-Damerell, C. / Aimon, A. / Abranyi-Balogh, P. / Brandao-Neto, J. / Carbery, A. / Davison, G. / Dias, A. / Downes, T.D. / Dunnett, L. / Fairhead, M. / Firth, J.D. / Jones, S.P. / Keeley, A. / Keseru, G.M. / Klein, H.F. / Martin, M.P. / Noble, M.E.M. / O'Brien, P. / Powell, A. / Reddi, R.N. / Skyner, R. / Snee, M. / Waring, M.J. / Wild, C. / London, N. / von Delft, F. / Walsh, M.A.
External linksNat Commun / PubMed:33028810
MethodsX-ray diffraction
Resolution1.31 - 2.32 Å
Structure data

PDB-5r7y:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5r7z:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5r80:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5r81:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5r82:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-5r83:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5r84:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5re4:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5re5:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-5re6:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z54571979
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-5re7:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5re8:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5re9:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rea:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5reb:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5rec:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5red:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5ree:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5ref:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5reg:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1545313172
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5reh:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5rei:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5rej:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rek:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-5rel:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5rem:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5ren:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5reo:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5rep:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5rer:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5res:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5ret:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5reu:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rev:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103072
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5rew:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5rex:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-5rey:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5rez:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0129
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5rf0:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5rf1:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5rf2:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-5rf3:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5rf4:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5rf5:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-5rf6:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5rf7:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z316425948_minor
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5rf8:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-5rf9:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rfa:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rfb:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5rfc:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5rfd:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5rfe:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-5rff:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5rfg:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-5rfh:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5rfi:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rfj:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5rfk:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5rfl:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-5rfm:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102539
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-5rfn:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5rfo:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5rfp:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-5rfq:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5rfr:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-5rfs:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5rft:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102432
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5rfu:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-5rfv:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5rfw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rfx:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5rfy:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5rfz:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5rg0:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102535
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rg1:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5rg2:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5rg3:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5rgg:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434890 (Mpro-x0165)
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-5rgh:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5rgi:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397)
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5rgj:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-5rgk:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426)
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rgl:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102962 (Mpro-x0705)
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5rgm:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708)
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-5rgn:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731)
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-5rgo:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102248 (Mpro-x0736)
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-5rgp:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-5rgq:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086)
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5rgr:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101)
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5rgs:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163)
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rhb:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097)
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rhc:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119)
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5rhd:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193)
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5rhe:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052)
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-5rhf:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754)
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

Chemicals

ChemComp-JFM:
N-(2-phenylethyl)methanesulfonamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-HWH:
~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide

ChemComp-RZG:
methyl 4-sulfamoylbenzoate

ChemComp-RZJ:
1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide

ChemComp-RZS:
6-(ethylamino)pyridine-3-carbonitrile

ChemComp-K0G:
N-phenyl-N'-pyridin-3-ylurea

ChemComp-GWS:
2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide

ChemComp-SZY:
N-(4-methylpyridin-3-yl)acetamide

ChemComp-T0J:
N~1~-phenylpiperidine-1,4-dicarboxamide

ChemComp-O0S:
N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide

ChemComp-T0S:
N-[(4-sulfamoylphenyl)methyl]acetamide

ChemComp-T0V:
1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine

ChemComp-LPZ:
2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

ChemComp-JGP:
(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone

ChemComp-T0Y:
1-[(thiophen-3-yl)methyl]piperidin-4-ol

ChemComp-T1J:
2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol

ChemComp-JJG:
4-[2-(phenylsulfanyl)ethyl]morpholine

ChemComp-T1M:
(2R,3R)-1-benzyl-2-methylpiperidin-3-ol

ChemComp-6SU:
methyl 3-(methylsulfonylamino)benzoate

ChemComp-LWA:
(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

ChemComp-AWP:
1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea

ChemComp-T1S:
4-[(3-chlorophenyl)methyl]morpholine

ChemComp-T1V:
1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T1Y:
1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T2G:
1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T2J:
1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one

ChemComp-T2V:
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

ChemComp-T2Y:
N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide

ChemComp-T3G:
1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T3J:
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

ChemComp-T3V:
1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T47:
1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T4D:
2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

ChemComp-T4J:
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

ChemComp-T4M:
N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide

ChemComp-T4V:
1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T4Y:
1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

ChemComp-T54:
(1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide

ChemComp-T5D:
[1-(pyridin-2-yl)cyclopentyl]methanol

ChemComp-T5G:
4-bromobenzene-1-sulfonamide

ChemComp-HVB:
1-azanylpropylideneazanium

ChemComp-T5V:
pyrimidin-5-amine

ChemComp-T5Y:
pyridin-2-ol

ChemComp-HV2:
1,1-bis(oxidanylidene)thietan-3-ol

ChemComp-NTG:
5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

ChemComp-T67:
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one

ChemComp-SFY:
4-amino-N-(pyridin-2-yl)benzenesulfonamide / medication, antibiotic*YM

ChemComp-S7D:
1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone

ChemComp-JGY:
1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide

ChemComp-K3S:
N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

ChemComp-K1Y:
methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate

ChemComp-T6J:
2-[(methylsulfonyl)methyl]-1H-benzimidazole

ChemComp-JGG:
N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

ChemComp-T6M:
1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T6V:
N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide

ChemComp-T6Y:
1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T71:
1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T7A:
N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide

ChemComp-T7D:
N-(1-acetylpiperidin-4-yl)benzamide

ChemComp-T7G:
1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide

ChemComp-T7J:
N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide

ChemComp-T7P:
N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide

ChemComp-T7S:
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

ChemComp-T7V:
N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide

ChemComp-T7Y:
N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

ChemComp-T81:
1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T84:
1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T8A:
1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one

ChemComp-T8D:
1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T8J:
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-T8M:
1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T8P:
1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

ChemComp-T8S:
1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

ChemComp-T8V:
N-(2-chloropyridin-3-yl)acetamide

ChemComp-T8Y:
1,1'-(piperazine-1,4-diyl)di(ethan-1-one)

ChemComp-T9J:
Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

ChemComp-T9M:
N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide

ChemComp-T9P:
N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide

ChemComp-NZD:
4-methyl-N-phenylpiperazine-1-carboxamide

ChemComp-U0M:
5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine

ChemComp-U0P:
N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

ChemComp-U0S:
(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

ChemComp-U0V:
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide

ChemComp-U0Y:
1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-U1D:
N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

ChemComp-U1A:
1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-U1G:
1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-U1M:
1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-U1V:
1-(4-fluoro-2-methylphenyl)methanesulfonamide

ChemComp-K1G:
N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-S7V:
[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol

ChemComp-USD:
(E)-1-(pyrimidin-2-yl)methanimine

ChemComp-USA:
(E)-1-(1H-imidazol-2-yl)methanimine

ChemComp-US7:
1-[4-(methylsulfonyl)phenyl]piperazine

ChemComp-UPD:
1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide

ChemComp-UPJ:
1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / HYDROLASE-HYDROLASE INHIBITOR complex

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