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BioLiP

PDB CCD ID: W82
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
CACTVS 3.385CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01c1(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, 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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