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BioLiP

PDB CCD ID: VZG
Number of entries in BioLiP: 2
Chemical formula: C24 H26 N8 O4
InChI: InChI=1S/C24H26N8O4/c1-25-23(34)20-18(12-19(30-31-20)27-22(33)13-8-9-13)26-16-7-5-6-14(21(16)36-4)15-10-11-17(29-28-15)24(35)32(2)3/h5-7,10-13H,8-9H2,1-4H3,(H,25,34)(H2,26,27,30,33)
InChIKey: YRGAWFHWYYVABX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4ccc(nn4)C(=O)N(C)C)OC)(NC)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn4)C(=O)N(C)C
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC
Name:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
ChEMBL: CHEMBL4803775
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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