Ligand

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Ligand Name:   2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HET ID:   E18 PubChem:   44157894, 72199470
DrugBank:   - ChEMBL:   CHEMBL1232437
Canonical SMILES:   C[NH+](C)CCSC(=NOS(=O)(=O)[O-])CC1=CC=CC=C1
Standard InChI:   InChI=1S/C12H18N2O4S2/c1-14(2)8-9-19-12(13-18-20(15,16)17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16,17)
Molecular Formula:   C12H18N2O4S2 Mol. Weight:   318.41232 Heavy Atoms:   20
Charge:   0 Is Chiral:   False logP:   0.9779
HBD:   1 HBA:   6 TPSA:   116.91
#Bonds:   21 #Rotatable Bonds:   8 Shape Complexity:   0.41666666
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Myrosinase MA1 P29736 (MYRA_SINAL) Sinapis alba 2WXD IC50 : 3300.0 nM PDBBind SHOW
Myrosinase MA1 P29736 (MYRA_SINAL) Sinapis alba 2WXD IC50 : 3300.0 nM Binding MOAD SHOW