Ligand |
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| Ligand Name: IC-3 | ||
| Canonical SMILES: c1ccccc1CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N | ||
| Standard InChI: InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1 | ||
| HET Code: 2P6 | PubChem: 11198569 | |
| DrugBank: - | ChEMBL: CHEMBL189620 | |
| Molecular Formula: C20H25N3O2 | Mol. Weight: 339.19467 | logP: 2.51488 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 64.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 554 | A | 20.7 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.02 nM |
| BindingDB | Ki : 0.02 nM , Ki : 0.92 nM , Ki : 0.95 nM , Ki : 0.1 nM , IC50 : 6 nM , IC50 : 0.2 nM , IC50 : 0.22 nM |