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BioLiP

PDB CCD ID: 5HV
Number of entries in BioLiP: 2
Chemical formula: C36 H38 F4 N4 O2 S
InChI: InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCN(CC)CCN(Cc2ccc(c1ccc(C(F)(F)F)cc1)cc2)C(=O)CN3C(=NC(C4=C3CCC4)=O)SCc5ccc(cc5)F
OpenEye OEToolkits 1.9.2CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(cc5)F
CACTVS 3.385CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5
Name:N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide;
Darapladib
ChEMBL: CHEMBL204021
DrugBank: DB06311
ZINC: ZINC000003842798
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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