Ligand |
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| Ligand Name: GNE0775 | ||
| Canonical SMILES: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)-c2ccc(cc2)C(C)(C)C)c2ccc(OCCN)c(c2)-c2cc(C[C@H](NC1=O)C(=O)NCC#N)ccc2OCCN | ||
| Standard InChI: InChI=1S/C47H59N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,23,25-26,28,36-37,40H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/t28-,36-,37-,40-/m0/s1 | ||
| HET Code: CZD | PubChem: 134827876 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C47H59N11O7 | Mol. Weight: 889.4599 | logP: 1.9238 |
| HBD: 7 | HBA: 13 | |
| #Rotatable Bonds: 15 | TPSA: 282.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | LYS 145 | A | 11.18 | 6.17 | Cyanamide |  |
Binding Affinity |
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