SEQ2FUN

BioLiP

PDB CCD ID: I5N
Number of entries in BioLiP: 4
Chemical formula: C22 H26 F N5
InChI: InChI=1S/C22H26FN5/c1-12-7-15(8-13(2)25-12)17-10-21-18(9-16(17)14-3-4-14)22(28-27-21)26-20-5-6-24-11-19(20)23/h7-10,14,19-20,24H,3-6,11H2,1-2H3,(H2,26,27,28)/t19-,20-/m1/s1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH]4F)c3cc2C5CC5
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C)c2cc3c(cc2C4CC4)c(n[nH]3)NC5CCNCC5F
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C)c2cc3c(cc2C4CC4)c(n[nH]3)N[C@@H]5CCNC[C@H]5F
CACTVS 3.385Cc1cc(cc(C)n1)c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C5CC5
Name:5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
ChEMBL: CHEMBL5091113
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).