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BioLiP

PDB CCD ID: O43
Number of entries in BioLiP: 1
Chemical formula: C28 H36 N6 O2
InChI: InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
InChIKey: ZOSFYOBMRYUXAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC5)cc4NCC6CCOCC6
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cnc3n2nc(cc3NCC4CCOCC4)NC5CCCCC5)C(=O)NC6CC6
ACDLabs 12.01O=C(NC1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn45)NC6CCCCC6
Name:4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
ChEMBL: CHEMBL3410080
ZINC: ZINC000215991650
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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