Ligand |
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| Ligand Name: N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE | ||
| HET ID: MIU | PubChem: 6852123 | |
| DrugBank: - | ChEMBL: CHEMBL387841 | |
| Canonical SMILES: NCCCN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)CCCN=C(N)N | ||
| Standard InChI: InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1 | ||
| Molecular Formula: C20H32F3N7O3S | Mol. Weight: 507.5734 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 3.3473 |
| HBD: 4 | HBA: 10 | TPSA: 168.52 |
| #Bonds: 36 | #Rotatable Bonds: 13 | Shape Complexity: 0.6 |
| Stereocomplexity: 0.05 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 8000 nM |
| BindingDB | Ki : 1900 nM |
| Binding MOAD | Ki : 13000 nM |