BioLiP

PDB

BioLiP

PDB CCD ID:

QT1

Number of entries in BioLiP:

Chemical formula:

C26 H20 N8 O

InChI:

InChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33)

InChIKey:

ASMWZAVRNQGHAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N)nc(nc12)c5cccnc5
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C#N

Name:

~{N}-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

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).