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BioLiP

PDB CCD ID: KZJ
Number of entries in BioLiP: 2
Chemical formula: C23 H20 N8 O2
InChI: InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)
InChIKey: LMOIQLXOGZDGRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5
ACDLabs 12.01N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N
Name:6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
ChEMBL: CHEMBL4453441
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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