BioLiP

PDB

BioLiP

PDB CCD ID:

W82

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N3

InChI:

InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)

InChIKey:

GVTRYBJMAVPTHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
CACTVS 3.385	CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01	c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N

Name:

6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4062639

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).