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BioLiP

PDB CCD ID: J4M
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F2 N6
InChI: InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKey: SMKJDFHRUWJNRS-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
CACTVS 3.385C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F
ACDLabs 12.01c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
Name:N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
ChEMBL: CHEMBL4562879
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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