SEQ2FUN

BioLiP

PDB CCD ID: 2FR
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O
InChI: InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
InChIKey: ZFGCLYUGFRNYFE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)CCc1cc(ccc1)n4nc(c2c4cc(nc2)NC(c3ccccc3)C)C
CACTVS 3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)NC(C)c4ccccc4
CACTVS 3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)N[C@@H](C)c4ccccc4
Name:3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide;
3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-phenyl}-propionamide
DrugBank: DB06963
ZINC: ZINC000020149008
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).