SEQ2FUN

BioLiP

PDB CCD ID: 6YN
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F2 N7
InChI: InChI=1S/C22H21F2N7/c23-16-4-1-5-17(24)21(16)18-7-6-15-11-27-22(31(15)29-18)28-19-12-26-9-8-20(19)30-10-2-3-14(25)13-30/h1,4-9,11-12,14H,2-3,10,13,25H2,(H,27,28)/t14-/m0/s1
InChIKey: MLPJIYXHHVPOPK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCCC(C5)N)F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCC[C@@H](C5)N)F
CACTVS 3.385N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
Name:~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
ChEMBL: CHEMBL3919646
ZINC: ZINC000144862485
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).