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BioLiP

PDB CCD ID: I0D
Number of entries in BioLiP: 2
Chemical formula: C15 H17 Cl N4 O
InChI: InChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3
InChIKey: YJJYUKCKKSVTAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1
Name:4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
ChEMBL: CHEMBL4101945
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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