Ligand |
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| Ligand Name: IC-1 | ||
| Canonical SMILES: OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](C(C)(C)C)N2C(=O)CCCc3ccccc3 | ||
| Standard InChI: InChI=1S/C25H36N2O4/c1-25(2,3)22-15-14-20(24(31)26-16-8-12-19(26)21(29)17-28)27(22)23(30)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-20,22,28H,7-8,11-17H2,1-3H3/t19-,20-,22+/m0/s1 | ||
| HET Code: 2P2 | PubChem: 10387875 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H36N2O4 | Mol. Weight: 428.26752 | logP: 2.9674 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 77.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 554 | A | 21.98 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.015 nM |