相关数据集
Endothiapepsin in complex with fragment 261
Endothiapepsin in complex with fragment 261 Descriptor: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Wang, X, Heine, A, Klebe,
Protein Data Bank Japan2024-10-23 更新50
Crystal Structure of human FABP4 in complex with 2,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid, i.e. SMILES c12c(cc(c(c1)C(=O)O)C)CCCCC2(C)C with IC50=2.9 microM
Crystal Structure of human FABP4 in complex with 2,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid, i.e. SMILES c12c(cc(c(c1)C(=O)O)C)CCCCC2(C)C with IC50=2.9 microM Descriptor: 3,9
Protein Data Bank Japan2025-08-13 更新20
Identifiers and physicochemical properties of the selected compounds.
Full names, their abbreviations as used in the text and CAS registry numbers (CAS RN) are given as compound identifiers. Molecular weight (MW) and logD at pH 7.4 were predicted or calculated using Mar
Figshare2016-05-13 更新00
Crystal Structure of human FABP4 in complex with (1S,2S,5R)-3-(2-thiophen-3-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid, i.e. SMILES OC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)Cc3ccsc3 with IC50=1.7 microM
Crystal Structure of human FABP4 in complex with (1S,2S,5R)-3-(2-thiophen-3-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid, i.e. SMILES OC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)Cc3ccsc3 with IC50=1.7
Protein Data Bank Japan2025-08-13 更新20
Crystal Structure of human FABP4 in complex with 4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c2c(C3=NN=NN3)c(CC(C)C)c3c(n2)CCCCC3)ccccc1 with IC50=0.0809837 microM
Crystal Structure of human FABP4 in complex with 4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c2c(C3=NN=NN3)c(CC(C)C)c3c(n2)CCCCC3)ccccc
Protein Data Bank Japan2025-08-13 更新20
