BioLiP

PDB

BioLiP

PDB CCD ID:

JEC

Number of entries in BioLiP:

Chemical formula:

C25 H21 Br N2 O3

InChI:

InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)

InChIKey:

WXZVIQMWLYGTHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O

Name:

4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

ChEMBL:

CHEMBL2334255

ZINC:

ZINC000095590893

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).