SEQ2FUN

BioLiP

PDB CCD ID: TC0
Number of entries in BioLiP: 2
Chemical formula: C25 H24 N4 O2
InChI: InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKey: GRGYFHNWICGOLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1ccc(c(O)c1)c5ccc(c2cc(nn2)Nc3ccc(cc3)CNC4CC4)cc5
CACTVS 3.385Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O
Name:4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL
ChEMBL: CHEMBL241232
ZINC: ZINC000006718826
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).