BioLiP

PDB

BioLiP

PDB CCD ID:

T3X

Number of entries in BioLiP:

Chemical formula:

C29 H27 F3 N6 O

InChI:

InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

InChIKey:

TZKBVRDEOITLRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(ccc1CN1CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2)c(C)cc1

Name:

4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

ChEMBL:

CHEMBL2316582

DrugBank:

DB16185

ZINC:

ZINC000095594040

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).