Ligand |
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Ligand Name: N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB313 | PubChem: 132819862 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL3884960 | |
Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1 | ||
Standard InChI: InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29) | ||
Molecular Formula: C24H25ClN6O2 | Mol. Weight: 464.17276 | logP: 4.5422 |
HBD: 2 | HBA: 7 | |
#Rotatable Bonds: 7 | TPSA: 82.62 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Q15750 (M3K7_HUMAN) | Homo sapiens (Human) | 5J8I | 6H4 | IC50 : 5.1 nM | PDBBind | SHOW |