BioLiP

PDB

BioLiP

PDB CCD ID:

H90

Number of entries in BioLiP:

Chemical formula:

C26 H18 N4 O3

InChI:

InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33)

InChIKey:

PTCVSDDJAQNAKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O
CACTVS 3.370	OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5
ACDLabs 12.01	O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4ccccc4)cc5

Name:

6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChEMBL:

CHEMBL2324558

ZINC:

ZINC000095585710

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).