SEQ2FUN

BioLiP

PDB CCD ID: W64
Number of entries in BioLiP: 8
Chemical formula: C18 H25 N5
InChI: InChI=1S/C18H25N5/c1-14-9-16(21-18(19)10-14)4-3-15-11-17(13-20-12-15)23-7-5-22(2)6-8-23/h9-13H,3-8H2,1-2H3,(H2,19,21)
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C
CACTVS 3.385CN1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
Name:4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine
ChEMBL: CHEMBL3818545
ZINC: ZINC000584905750
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).