Ligand |
||
 | ||
| Ligand Name: N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide | ||
| HET ID: D90 | PubChem: 54581294 | |
| DrugBank: - | ChEMBL: CHEMBL1761615 | |
| Canonical SMILES: CN1CCc2c(C1)sc(n2)C(=O)Nc1ccccc1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl | ||
| Standard InChI: InChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31) | ||
| Molecular Formula: C23H20ClN5O2S | Mol. Weight: 465.9552 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 4.8542 |
| HBD: 3 | HBA: 7 | TPSA: 118.36 |
| #Bonds: 37 | #Rotatable Bonds: 6 | Shape Complexity: 0.17391305 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 7.400000095367432 nM |
| BindingDB | IC50 : 7.400000095367432 nM |
| Binding MOAD | IC50 : 7.400000095367432 nM |