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BioLiP

PDB CCD ID: LAJ
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N6 O3 S
InChI: InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)
InChIKey: KUHISBZXQSKCLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C
ACDLabs 12.01c3(Nc1nnc(c(c1)Nc2c(cccc2)S(C)(=O)=O)C(NC)=O)ccccn3
CACTVS 3.385CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
Name:N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
ChEMBL: CHEMBL4598367
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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