Ligand

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Ligand Name:   1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
HET ID:   IK8 PubChem:   204102
DrugBank:   - ChEMBL:   CHEMBL206335
Canonical SMILES:   CN(Cc1nccn1c1ccc(c(c1)F)NC(=O)c1cc(nn1c1ccc2c(c1)c(N)no2)C(F)(F)F)C
Standard InChI:   InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
Molecular Formula:   C24H20F4N8O2 Mol. Weight:   528.4616 Heavy Atoms:   38
Charge:   0 Is Chiral:   False logP:   4.9074
HBD:   2 HBA:   10 TPSA:   120.03
#Bonds:   42 #Rotatable Bonds:   8 Shape Complexity:   0.16666667
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 1Z6E Ki : 0.19 nM, Ki : 1.6 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1Z6E Ki : 0.19 nM Binding MOAD SHOW