Ligand Download |
||
Ligand Name: 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE | ||
HET ID: 993 | PubChem: 18376720 | |
DrugBank: - | ChEMBL: CHEMBL427421 | |
Canonical SMILES: COc1cc(Cl)cc(c1NC(=O)c1scc(c1Cl)Cn1ccnc1NC)C(=O)Nc1ccc(cn1)Cl | ||
Standard InChI: InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33) | ||
Molecular Formula: C23H19Cl3N6O3S | Mol. Weight: 565.8594 | Heavy Atoms: 36 |
Charge: 0 | Is Chiral: False | logP: 6.122 |
HBD: 3 | HBA: 10 | TPSA: 138.41 |
#Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.13043478 |
Stereocomplexity: 0.0 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 2P3T | Ki : 0.0 nM, Ki : 0.06 nM | BindingDB | SHOW |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 2P3T | Ki : 0.005 nM | Binding MOAD | SHOW |