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Structure paper

TitleMining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7559-7568, Year 2020
Publish dateMar 3, 2020 (structure data deposition date)
AuthorsNichols, C. / Ng, J. / Keshu, A. / Kelly, G. / Conte, M.R. / Marber, M.S. / Fraternali, F. / De Nicola, G.F.
External linksJ. Med. Chem. / PubMed:32543856
MethodsX-ray diffraction
Resolution1.22 - 1.986 Å
Structure data

PDB-5r85:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-5r86:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5r87:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r88:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5r89:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z217038356 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5r8a:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r8b:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-5r8c:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5r8d:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r8e:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-5r8f:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5r8g:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5r8h:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5r8i:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r8j:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5r8k:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r8l:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-5r8m:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1818332938 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-5r8n:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5r8o:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5r8p:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-5r8q:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-5r8u:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5r8v:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.479 Å

PDB-5r8w:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5r8x:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11396a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5r8y:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.679 Å

PDB-5r8z:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5r90:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.619 Å

PDB-5r91:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.731 Å

PDB-5r92:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5r93:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.489 Å

PDB-5r94:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5r95:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5r96:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL095 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.767 Å

PDB-5r97:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.438 Å

PDB-5r98:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5r99:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-5r9a:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-5r9b:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.657 Å

PDB-5r9c:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-5r9d:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5r9e:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.775 Å

PDB-5r9f:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.986 Å

PDB-5r9g:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5r9h:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-5r9i:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.813 Å

PDB-5r9j:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5r9k:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.498 Å

PDB-5r9l:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5r9m:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.809 Å

PDB-5r9n:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.688 Å

PDB-5r9o:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N06122b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5r9p:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13430a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5r9q:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.645 Å

PDB-5r9r:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5r9s:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5r9t:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5r9u:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5r9v:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5r9w:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-5r9x:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13611a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5r9y:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5r9z:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5ra0:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5ra1:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5ra2:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5ra3:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N10836b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5ra4:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5ra5:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5ra6:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-5ra7:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-5ra8:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5ra9:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08051b in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-6so1:
Fragment N13569a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-6so2:
Fragment N13460a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6so4:
Fragment RZ132 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-6sod:
Fragment N14056a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-6soi:
Fragment N13788a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6sot:
Fragment N11290a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-6sou:
Fragment N13565a in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6sov:
Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-6sp9:
Fragment KCL802 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-6spl:
Fragment KCL615 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-6y7w:
Fragment KCL_1337 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-6y7x:
Fragment KCL_771 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6y7y:
Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-6y80:
Fragment KCL_916 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-6y81:
Fragment KCL_1088 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-6ycu:
Fragment KCL_K777 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-6ycw:
Fragment KCL_K767 in complex with MAP kinase p38-alpha
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-S7A:
3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one

ChemComp-HOH:
WATER

ChemComp-GT4:
~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide

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

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

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

ChemComp-S7G:
~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide

ChemComp-K34:
5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole

ChemComp-M25:
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

ChemComp-S7J:
2-(trifluoromethyl)pyrimidine-5-carboxamide

ChemComp-S7S:
~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide

ChemComp-K3Y:
1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide

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

ChemComp-T91:
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide

ChemComp-A7N:
(1~{R})-1-(4-ethoxyphenyl)ethanamine

ChemComp-S8D:
2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide

ChemComp-NY4:
N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide

ChemComp-S8G:
1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one

ChemComp-S8J:
3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide

ChemComp-S8P:
5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide

ChemComp-S8V:
~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine

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

ChemComp-SLS:
3,4-dihydro-2~{H}-chromene-6-carboxamide

ChemComp-CL:
Unknown entry

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

ChemComp-MG:
Unknown entry

ChemComp-SLV:
~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide

ChemComp-JND:
6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

ChemComp-SLY:
(2-phenoxyphenyl)methanamine

ChemComp-SMV:
thiophene-2-carbothioamide

ChemComp-SN4:
6-methoxypyridine-3-carbothioamide

ChemComp-ACT:
ACETATE ION

ChemComp-SNJ:
2,5-diphenyl-4~{H}-pyrazol-3-one

ChemComp-SNV:
2-[4-(2-aminophenyl)piperazin-1-yl]ethanol

ChemComp-SO7:
(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide

ChemComp-SOJ:
~{N}4-phenylbenzene-1,4-diamine

ChemComp-SOV:
5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile

ChemComp-SQ4:
1-(4-aminophenyl)pyrrole-2,5-dione

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SQ7:
3-(4-chlorophenyl)imidazole-2,4-dione

ChemComp-RUY:
4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine

ChemComp-SQG:
2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide

ChemComp-SU7:
3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile

ChemComp-SQM:
4-benzamido-2-methyl-pyrazole-3-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-JGM:
{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

ChemComp-7ZC:
1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine

ChemComp-N9J:
benzyl hydroxycarbamate

ChemComp-SQP:
2-(4-aminophenyl)benzoic acid

ChemComp-RGY:
(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

ChemComp-SQV:
methyl (2~{S})-2-(4-methoxypyridin-2-yl)propanoate

ChemComp-SQY:
methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate

ChemComp-LXS:
3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione

ChemComp-SR4:
2,3-dihydro-1-benzoxepine-5-carboxylic acid

ChemComp-SRJ:
(3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol

ChemComp-A7K:
[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium

ChemComp-JFS:
[4-(1H-benzimidazol-1-yl)phenyl]methanol

ChemComp-54F:
3-(pyridin-2-yloxy)aniline

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

ChemComp-LVD:
1-phenylmethoxyurea

ChemComp-K3D:
4-acetyl-N-ethylpiperazine-1-carboxamide

ChemComp-A9B:
5-(4-chlorophenyl)furan-2-carbohydrazide

ChemComp-6T5:
6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one

ChemComp-JMM:
[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone

ChemComp-SSY:
~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide

ChemComp-STV:
~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide

ChemComp-NZ4:
N-(3-acetylphenyl)morpholine-4-carboxamide

ChemComp-AYS:
2-[(4-chlorophenyl)amino]benzamide

ChemComp-PO6:
2-phenoxyacetamide

ChemComp-SV4:
1-(3-methylpyridin-2-yl)-1,4-diazepane

ChemComp-SVD:
(5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one

ChemComp-SVG:
(~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine

ChemComp-SVJ:
(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

ChemComp-SVM:
1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea

ChemComp-SW7:
4-methylbenzamide

ChemComp-2O6:
5-(trifluoromethyl)-1,2-benzoxazol-3-amine

ChemComp-SWD:
4-chloranylthieno[3,2-d]pyrimidine

ChemComp-LO5:
1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

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

ChemComp-LO8:
(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide

ChemComp-LOE:
1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine

ChemComp-LOK:
methyl ~{N}-[3-(methoxycarbonylamino)phenyl]carbamate

ChemComp-LOQ:
1-(4-methylphenyl)pyrrolidine-2,5-dione

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

ChemComp-SB4:
4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE

ChemComp-CA:
Unknown entry

ChemComp-LOT:
6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide

ChemComp-LOW:
(5~{S},7~{R})-3-azanyladamantan-1-ol

ChemComp-OFW:
(2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide

ChemComp-OFQ:
(2-azanyl-2-adamantyl)methanol

ChemComp-OFZ:
1-(2-adamantylmethyl)-3-ethyl-guanidine

ChemComp-OG5:
(3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide

ChemComp-OKZ:
4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide

ChemComp-OL8:
~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsSIGNALING PROTEIN / IL-1 BETA / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / TRANSFERASE / P38 / MAPK14 / KINASE / FBDD / Fragment Based Drug Design / Transferase.

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