Ligand |
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| Ligand Name: THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE | ||
| HET ID: PR2 | PubChem: 445481 | |
| DrugBank: DB08426 | ChEMBL: CHEMBL1235423 | |
| Canonical SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2 | ||
| Standard InChI: InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1 | ||
| Molecular Formula: C19H17N5O3S2 | Mol. Weight: 427.49997 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 3.6616 |
| HBD: 2 | HBA: 8 | TPSA: 144.67 |
| #Bonds: 35 | #Rotatable Bonds: 5 | Shape Complexity: 0.21052632 |
| Stereocomplexity: 0.05263158 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 18 nM |
| BindingDB | Ki : 18 nM |
| Binding MOAD | Ki : 18 nM |