Ligand |
||
 | ||
| Ligand Name: THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE | ||
| HET ID: 815 | PubChem: 445480 | |
| DrugBank: DB07261 | ChEMBL: CHEMBL316053 | |
| Canonical SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2 | ||
| Standard InChI: InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1 | ||
| Molecular Formula: C21H19N5O3S2 | Mol. Weight: 453.53726 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: 4.4969 |
| HBD: 2 | HBA: 9 | TPSA: 154.9 |
| #Bonds: 36 | #Rotatable Bonds: 5 | Shape Complexity: 0.1904762 |
| Stereocomplexity: 0.04761905 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 22 nM |
| BindingDB | Ki : 22 nM |
| Binding MOAD | Ki : 22 nM |