Ligand

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Ligand Name:   6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
HET ID:   LGK PubChem:   135740055, 18677468
DrugBank:   - ChEMBL:   CHEMBL578474
Canonical SMILES:   O=C1N(CCc2c1n(nc2C(F)(F)F)c1cccc(c1)c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1S(=O)(=O)C
Standard InChI:   InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)
Molecular Formula:   C28H21F3N6O4S Mol. Weight:   594.56433 Heavy Atoms:   42
Charge:   0 Is Chiral:   False logP:   5.3887
HBD:   2 HBA:   8 TPSA:   142.19
#Bonds:   49 #Rotatable Bonds:   6 Shape Complexity:   0.14285715
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 3KQC Ki : 2.2 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 3KQC Ki : 2.2 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 3KQC Ki : 2.2 nM Binding MOAD SHOW