Ligand |
||
 | ||
| Ligand Name: 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE | ||
| HET ID: RTR | PubChem: 447362 | |
| DrugBank: DB08495 | ChEMBL: CHEMBL48813 | |
| Canonical SMILES: Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C(=N)N | ||
| Standard InChI: InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23) | ||
| Molecular Formula: C20H19ClN4O3S2 | Mol. Weight: 462.97287 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: False | logP: 4.6285 |
| HBD: 2 | HBA: 8 | TPSA: 144.18 |
| #Bonds: 33 | #Rotatable Bonds: 5 | Shape Complexity: 0.2 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1.2999999523162842 nM |
| BindingDB | Ki : 1 nM, Ki : 1.2999999523162842 nM |
| Binding MOAD | Ki : 1.2999999523162842 nM |