BioLiP

PDB

BioLiP

PDB CCD ID:

MVG

Number of entries in BioLiP:

Chemical formula:

C21 H19 N5 O2

InChI:

InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28)

InChIKey:

RJXWGPDMMDILGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
ACDLabs 12.01	O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
OpenEye OEToolkits 1.7.6	CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O

Name:

4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid

ChEMBL:

CHEMBL4228654

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).