BioLiP

PDB

BioLiP

PDB CCD ID:

N4D

Number of entries in BioLiP:

Chemical formula:

C20 H18 N6 O

InChI:

InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

InChIKey:

OYTBZXSFNNAVKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC
CACTVS 3.341	CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1
ACDLabs 10.04	O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4

Name:

N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

ChEMBL:

CHEMBL410668

DrugBank:

DB08242

ZINC:

ZINC000003926710

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).