BioLiP

PDB

BioLiP

PDB CCD ID:

Q52

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl N4 O

InChI:

InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3

InChIKey:

MLGPJPYFHAIWJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl
CACTVS 3.385	COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1

Name:

~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine

ChEMBL:

CHEMBL4861727

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).