BioLiP

PDB

BioLiP

PDB CCD ID:

JED

Number of entries in BioLiP:

Chemical formula:

C20 H14 Br N3 O2

InChI:

InChI=1S/C20H14BrN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)

InChIKey:

ZSKVLMBZFPQPHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O
ACDLabs 12.01	c13c(nnc1c2ccc(Br)cc2)nc(cc3C(O)=O)c4ccc(C)cc4
CACTVS 3.385	Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2

Name:

3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChEMBL:

CHEMBL4548850

ZINC:

ZINC000020492084

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).