SEQ2FUN

BioLiP

PDB CCD ID: YXT
Number of entries in BioLiP: 1
Chemical formula: C24 H29 F N6
InChI: InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
InChIKey: XPPBBJCBDOEXDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N
ACDLabs 12.01Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
CACTVS 3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
Name:ralimetinib;
(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
ChEMBL: CHEMBL2364626
DrugBank: DB11787
ZINC: ZINC000034630490
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).