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BioLiP

PDB CCD ID: PF9
Number of entries in BioLiP: 5
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:
SoftwareSMILES
CACTVS 3.341Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
ACDLabs 10.04n1c5c(ccc1COc4ccc(c3nn(cc3c2ccncc2)C)cc4)cccc5
OpenEye OEToolkits 1.5.0Cn1cc(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, Peter L 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).

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