BioLiP

PDB

BioLiP

PDB CCD ID:

T75

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(c1ccccc1)Nc4nccc(c3sc(nc3c2cc(ccc2)C)CC)c4
CACTVS 3.385	CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4
OpenEye OEToolkits 1.9.2	CCc1nc(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, Lydia 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).