BioLiP

PDB

BioLiP

PDB CCD ID:

PF8

Number of entries in BioLiP:

Chemical formula:

C24 H18 N4 O

InChI:

InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

InChIKey:

VRWJZGHUCOFGPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
CACTVS 3.341	C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4

Name:

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

ChEMBL:

CHEMBL560377

DrugBank:

DB08386

ZINC:

ZINC000035931586

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).