Ligand

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Ligand Name:   5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE
HET ID:   LZG PubChem:   42628063
DrugBank:   DB08143 ChEMBL:   CHEMBL550453
Canonical SMILES:   O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1C[C@@H]([C@H](C1)F)NC(=O)c1ccc(s1)Cl
Standard InChI:   InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1
Molecular Formula:   C22H19ClF2N4O3S Mol. Weight:   492.92606 Heavy Atoms:   33
Charge:   0 Is Chiral:   True logP:   3.4841
HBD:   2 HBA:   8 TPSA:   111.68
#Bonds:   38 #Rotatable Bonds:   8 Shape Complexity:   0.22727273
Stereocomplexity:   0.09090909
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2VWO Ki : 31.0 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2VWO Ki : 31.0 nM BindingDB SHOW