Ligand |
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| Ligand Name: (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE | ||
| HET ID: DOE | PubChem: 447330 | |
| DrugBank: - | ChEMBL: CHEMBL1232307 | |
| Canonical SMILES: OCCSCC(=O)Nc1ccc(cc1)C[C@H]1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O | ||
| Standard InChI: InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1 | ||
| Molecular Formula: C27H41N5O10S | Mol. Weight: 627.707 | Heavy Atoms: 43 |
| Charge: 0 | Is Chiral: True | logP: -1.3537 |
| HBD: 6 | HBA: 16 | TPSA: 236.79 |
| #Bonds: 45 | #Rotatable Bonds: 16 | Shape Complexity: 0.5925926 |
| Stereocomplexity: 0.037037037 | Ligand Type: Small Molecule | |
Binding Affinity |
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