Ligand Download |
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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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1F0R | Ki : 22.0 nM | PDBBind | SHOW |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1F0R | Ki : 22.0 nM | BindingDB | SHOW |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1F0R | Ki : 22.0 nM | Binding MOAD | SHOW |