BioLiP

PDB

BioLiP

PDB CCD ID:

WBM

Number of entries in BioLiP:

Chemical formula:

C21 H16 N6 O

InChI:

InChI=1S/C21H16N6O/c28-18-13-17(23-16-11-12-22-25-16)24-21-19(14-7-3-1-4-8-14)20(26-27(18)21)15-9-5-2-6-10-15/h1-13,24H,(H2,22,23,25)

InChIKey:

KQJFTUHJFJEMTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc4cc[nH]n4)c5ccccc5
ACDLabs 12.01	c1cnnc1NC5=CC(n3c(c(c(c2ccccc2)n3)c4ccccc4)N5)=O

Name:

2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL:

CHEMBL4875209

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).