Ligand

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Ligand Name:   1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide
HET ID:   JNJ PubChem:   16720561
DrugBank:   - ChEMBL:   CHEMBL398870
Canonical SMILES:   CN(Cc1nccn1c1ccc(c(c1)F)c1ccc2c(c1F)n(nc2C(=O)N)c1ccc2c(c1)c(N)no2)C
Standard InChI:   InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)
Molecular Formula:   C27H22F2N8O2 Mol. Weight:   528.51276 Heavy Atoms:   39
Charge:   0 Is Chiral:   False logP:   5.3218
HBD:   2 HBA:   10 TPSA:   134.02
#Bonds:   44 #Rotatable Bonds:   6 Shape Complexity:   0.11111111
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 2RA0 Ki : 15.9 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2RA0 Ki : 15.9 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2RA0 Ki : 15.9 nM Binding MOAD SHOW