Ligand |
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| Ligand Name: macrocycle N14-PR4-A | ||
| HET ID: MRQ | PubChem: 154700552 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: NC(=N)NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc2ccco2)Cc2c(CSC[C@H](NC1=O)C(=O)N)cccc2 | ||
| Standard InChI: InChI=1S/C30H38N8O5S/c31-28(41)25-19-44-18-21-7-2-1-6-20(21)15-37(16-23-9-5-13-43-23)17-27(40)38-12-4-8-22(38)14-26(39)35-24(29(42)36-25)10-3-11-34-30(32)33/h1-2,4-9,12-13,24-25H,3,10-11,14-19H2,(H2,31,41)(H,35,39)(H,36,42)(H4,32,33,34)/t24-,25-/m0/s1 | ||
| Molecular Formula: C30H38N8O5S | Mol. Weight: 622.73834 | Heavy Atoms: 44 |
| Charge: 0 | Is Chiral: True | logP: 3.4179 |
| HBD: 6 | HBA: 14 | TPSA: 226.87 |
| #Bonds: 49 | #Rotatable Bonds: 8 | Shape Complexity: 0.36666667 |
| Stereocomplexity: 0.06666667 | Ligand Type: Small Molecule | |
Binding Affinity |
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