BioLiP

PDB

BioLiP

PDB CCD ID:

BA8

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl N3 O2

InChI:

InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2

InChIKey:

XKWFQNKDUUWEFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl

Name:

4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

ChEMBL:

CHEMBL3982842

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).