Ligand

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Ligand Name:   (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE
HET ID:   230 PubChem:   11634458
DrugBank:   DB06920 ChEMBL:   CHEMBL476186
Canonical SMILES:   CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O
Standard InChI:   InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
Molecular Formula:   C24H22ClFN4O4 Mol. Weight:   484.9073 Heavy Atoms:   34
Charge:   0 Is Chiral:   True logP:   3.9738
HBD:   2 HBA:   8 TPSA:   92.67
#Bonds:   39 #Rotatable Bonds:   8 Shape Complexity:   0.20833333
Stereocomplexity:   0.083333336
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2PHB IC50 : 0.32 nM, IC50 : 0.57 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2PHB IC50 : 0.32 nM Binding MOAD SHOW