Ligand Download |
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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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Prothrombin | P00734 (THRB_HUMAN) | Homo sapiens | 1W7G | Ki : 8000.0 nM | PDBBind | SHOW |
Prothrombin | P00734 (THRB_HUMAN) | Homo sapiens | 1W7G | Ki : 1900.0 nM | BindingDB | SHOW |
Prothrombin | P00734 (THRB_HUMAN) | Homo sapiens | 1W7G | Ki : 13000.0 nM | Binding MOAD | SHOW |