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Keywords
Structure methods
Author
Journal
IF

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Structure paper

TitleStructure-activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures
Journal, issue, pagesChem Sci, Year 2026
Publish dateMar 9, 2023 (structure data deposition date)
AuthorsGrosjean, H. / Fieseler, K.K. / Sanchez-Garcia, R. / Thompson, W. / Deane, C.M. / von Delft, F. / Biggin, P.C.
External linksChem Sci / Search PubMed
MethodsX-ray diffraction
Resolution1.15 - 1.43 Å
Structure data

PDB-7fus:
PanDDA analysis group deposition -- PHIP in complex with Z44602363
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fut:
PanDDA analysis group deposition -- PHIP in complex with Z44602357
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7fuu:
PanDDA analysis group deposition -- PHIP in complex with Z445977856
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7fuv:
PanDDA analysis group deposition -- PHIP in complex with Z183376720
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fuw:
PanDDA analysis group deposition -- PHIP in complex with Z961579360
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fux:
PanDDA analysis group deposition -- PHIP in complex with Z183480798
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-7fuy:
PanDDA analysis group deposition -- PHIP in complex with Z1284554279
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fuz:
PanDDA analysis group deposition -- PHIP in complex with Z4307421429
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-7fv0:
PanDDA analysis group deposition -- PHIP in complex with Z44602337
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7fv1:
PanDDA analysis group deposition -- PHIP in complex with Z4912742920
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fv2:
PanDDA analysis group deposition -- PHIP in complex with Z445899798
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fv3:
PanDDA analysis group deposition -- PHIP in complex with Z4912742924
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fv4:
PanDDA analysis group deposition -- PHIP in complex with Z44602341
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fv5:
PanDDA analysis group deposition -- PHIP in complex with Z606695272
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fv6:
PanDDA analysis group deposition -- PHIP in complex with Z1334218055
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fv7:
PanDDA analysis group deposition -- PHIP in complex with Z1929967066
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7fv8:
PanDDA analysis group deposition -- PHIP in complex with Z964297186
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fv9:
PanDDA analysis group deposition -- PHIP in complex with Z1004253138
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-7fva:
PanDDA analysis group deposition -- PHIP in complex with Z4913872963
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fvb:
PanDDA analysis group deposition -- PHIP in complex with Z6617539657
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-7fvc:
PanDDA analysis group deposition -- PHIP in complex with Z495704106
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7fvd:
PanDDA analysis group deposition -- PHIP in complex with Z1424453050
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-7fve:
PanDDA analysis group deposition -- PHIP in complex with Z488932160
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fvf:
PanDDA analysis group deposition -- PHIP in complex with Z123605878
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvg:
PanDDA analysis group deposition -- PHIP in complex with Z992453336
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvh:
PanDDA analysis group deposition -- PHIP in complex with Z5067911819
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvi:
PanDDA analysis group deposition -- PHIP in complex with Z183306756
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7fvj:
PanDDA analysis group deposition -- PHIP in complex with Z4913873236
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fvk:
PanDDA analysis group deposition -- PHIP in complex with Z409964562
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvl:
PanDDA analysis group deposition -- PHIP in complex with Z4140355932
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvm:
PanDDA analysis group deposition -- PHIP in complex with Z1590917771
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-7fvn:
PanDDA analysis group deposition -- PHIP in complex with Z371875396
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvo:
PanDDA analysis group deposition -- PHIP in complex with Z1435810807
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7fvp:
PanDDA analysis group deposition -- PHIP in complex with Z1004277578
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvq:
PanDDA analysis group deposition -- PHIP in complex with Z68576046
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fvr:
PanDDA analysis group deposition -- PHIP in complex with Z166737374
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

Chemicals

ChemComp-ZIM:
N-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-HOH:
WATER

ChemComp-ZJ8:
4-(furan-2-carbonyl)-N-propylpiperazine-1-carboxamide

ChemComp-ZJE:
N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZJI:
N-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZJN:
(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

ChemComp-ZJR:
4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)piperazine-1-carboxamide

ChemComp-ZJW:
N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZK0:
N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide

ChemComp-ZK6:
4-(furan-2-carbonyl)-N-phenylpiperazine-1-carboxamide

ChemComp-ZKC:
tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate

ChemComp-ZKH:
N-(2-methoxyethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZKL:
(2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide

ChemComp-ZKQ:
N-(2-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZKU:
4-(furan-2-carbonyl)-N-(pyridin-2-yl)piperazine-1-carboxamide

ChemComp-ZKZ:
N-methyl-4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxamide

ChemComp-ZL3:
(3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide

ChemComp-ZL8:
4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide

ChemComp-ZLC:
4-(5-methylfuran-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide

ChemComp-ZLH:
(2S)-N-(cyclopropylmethyl)-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide

ChemComp-ZLW:
N-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZM6:
N-(cyclopropylmethyl)-4-(3,4-dichlorobenzoyl)piperazine-1-carboxamide

ChemComp-ZM0:
4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide

ChemComp-ZMN:
4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide

ChemComp-ZMW:
N-benzyl-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZNX:
N-(4-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZOH:
(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

ChemComp-ZO5:
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZOK:
(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

ChemComp-ZOU:
4-(furan-2-carbonyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide

ChemComp-ZP0:
N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide

ChemComp-ZP5:
4-(furan-2-carbonyl)-N-(1,2-oxazol-3-yl)piperazine-1-carboxamide

ChemComp-ZPB:
N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZPL:
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZQ0:
N-butyl-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZQ5:
N-butyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

ChemComp-ZQ9:
4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / False negatives / ligand features / rescreening / catalogue / fragment follow-ups / automated chemistry

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