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BioLiP

PDB CCD ID: 3K9
Number of entries in BioLiP: 2
Chemical formula: C23 H17 F N6 O2
InChI: InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKey: KVHRYLNQDWXAGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
Name:1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
ChEMBL: CHEMBL3989972
DrugBank: DB14774
ZINC: ZINC000114005494
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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