Ligand |
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| Ligand Name: RWJ-51438 | ||
| Canonical SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(O)=O | ||
| Standard InChI: InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1 | ||
| HET Code: 1Z0 | PubChem: 11376816 | |
| DrugBank: - | ChEMBL: CHEMBL403929 | |
| Molecular Formula: C29H35N7O5S | Mol. Weight: 593.24207 | logP: 1.74697 |
| HBD: 6 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 190.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.54 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1.1 nM |