Ligand |
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Ligand Name: 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB269 | PubChem: 132819860 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL3883823 | |
Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1 | ||
Standard InChI: InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29) | ||
Molecular Formula: C23H24Cl2N6O2 | Mol. Weight: 486.1338 | logP: 4.595 |
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) | 5E7R | 5KW | IC50 : 25 nM | PDBBind | SHOW |
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Q15750 (M3K7_HUMAN) | Homo sapiens (Human) | 5E7R | 5KW | IC50 : 25 nM | BindingDB | SHOW |