BioLiP

PDB

BioLiP

PDB CCD ID:

PF9

Number of entries in BioLiP:

Chemical formula:

C25 H20 N4 O

InChI:

InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

InChIKey:

AZEXWHKOMMASPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
ACDLabs 10.04	n1c5c(ccc1COc4ccc(c3nn(cc3c2ccncc2)C)cc4)cccc5
OpenEye OEToolkits 1.5.0	Cn1cc(c(n1)c2ccc(cc2)OCc3ccc4ccccc4n3)c5ccncc5

Name:

2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

ChEMBL:

CHEMBL562318

DrugBank:

DB08387

ZINC:

ZINC000035859742

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).