SEQ2FUN

BioLiP

PDB CCD ID: K90
Number of entries in BioLiP: 8
Chemical formula: C14 H20 N4
InChI: InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
InChIKey: VWGJRTCMKOXFHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C
ACDLabs 12.01Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
CACTVS 3.385CN1CCN(CC1)CC#Cc2cc(C)cc(N)n2
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
ChEMBL: CHEMBL5172237
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).