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BioLiP

PDB CCD ID: T75
Number of entries in BioLiP: 2
Chemical formula: C24 H21 N3 O S
InChI: InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C)CC)c4
CACTVS 3.385CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4
OpenEye OEToolkits 1.9.2CCc1nc(c(s1)c2ccnc(c2)NC(=O)c3ccccc3)c4cccc(c4)C
Name:TAK-715;
N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRIDIN-2-YL}BENZAMIDE
ChEMBL: CHEMBL363648
DrugBank: DB16108
ZINC: ZINC000006717791
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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