BioLiP

PDB

BioLiP

PDB CCD ID:

SCJ

Number of entries in BioLiP:

Chemical formula:

C18 H14 Br N5

InChI:

InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2

InChIKey:

SMIZFGZXFDGISG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
ACDLabs 10.04	Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
CACTVS 3.341	Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4

Name:

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL249530

DrugBank:

DB08535

ZINC:

ZINC000028958699

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).