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BioLiP

PDB CCD ID: LM3
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N4
InChI: InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
InChIKey: GEAPHVHHVPDTKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)c1cc(c(nn1)c2cccc3c2cccc3)c4ccncc4
CACTVS 3.370CN(C)c1cc(c2ccncc2)c(nn1)c3cccc4ccccc34
ACDLabs 12.01n4ccc(c3cc(nnc3c1cccc2c1cccc2)N(C)C)cc4
Name:N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine
ChEMBL: CHEMBL4646628
ZINC: ZINC000095921388
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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