Ligand |
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| Ligand Name: GRL-024-20 | ||
| Canonical SMILES: COc1cccc(c12)[nH]c(c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c(s4)nc(c45)cccc5 | ||
| Standard InChI: InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1 | ||
| HET Code: V7G | PubChem: 72708377 | |
| DrugBank: - | ChEMBL: CHEMBL2435614 | |
| Molecular Formula: C30H33N5O5S | Mol. Weight: 575.2202 | logP: 3.8246 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 142.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 28.43 | 15.15 | Ketone |  |
Binding Affinity |
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