Ligand |
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| Ligand Name: 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide | ||
| HET ID: D14 | PubChem: 46835139 | |
| DrugBank: - | ChEMBL: CHEMBL593603 | |
| Canonical SMILES: CN1Cc2c(C1)nc(s2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ncc2c(c1)ccc(c2)Cl | ||
| Standard InChI: InChI=1S/C23H24ClN5O2S/c1-29-11-19-20(12-29)32-23(28-19)22(31)27-17-5-3-2-4-16(17)26-21(30)18-9-13-6-7-15(24)8-14(13)10-25-18/h6-10,16-17H,2-5,11-12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1 | ||
| Molecular Formula: C23H24ClN5O2S | Mol. Weight: 469.98697 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 4.4808 |
| HBD: 2 | HBA: 8 | TPSA: 115.46 |
| #Bonds: 38 | #Rotatable Bonds: 6 | Shape Complexity: 0.39130434 |
| Stereocomplexity: 0.08695652 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 9.5 nM, IC50 : 9.5 nM |
| BindingDB | IC50 : 9.5 nM, IC50 : 9.5 nM |
| Binding MOAD | IC50 : 9.5 nM, IC50 : 9.5 nM |