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BDBM50181559 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE::1-(2-Cyclopropyl-ethyl)-3-(1,1-dioxo-1,4-dihydro-1lambda*6*-benzo[1,2,4]thiadiazin-3-yl)-6-fluoro-4-hydroxy-1H-quinolin-2-one::1-(2-cyclopropylethyl)-3-(1,1-dioxo-1,4-dihydrobenzo[1,2,4]-thiadiazin-3-yl) -6-fluoro-4-hydroxy-1-quinolin-2-one::CHEMBL372357

SMILES: Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12

InChI Key: InChIKey=QEMCDXCXSVPAAB-UHFFFAOYSA-N

Data: 9 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50181559   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 2a NS5B RNA polymerase


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 1b NS5B RNA polymerase


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 49n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 1a NS5B RNA polymerase


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DNA-polymerase-alpha


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/an/an/a 38n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HCV RNA replication in Huh7 cells


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/an/an/a 5.30E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effect on PXR activity


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Hepatitis GB virus B NS5B RNA-dependent RNA polymerase


(Hepatitis GB virus B)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against virus GBV-B polymerase


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens)
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DNA-polymerase-beta


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 840n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 4350-3 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50181559
PNG
(1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BEN...)
Show SMILES Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12
Show InChI InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 isozyme


J Med Chem 49: 971-83 (2006)

More data for this
Ligand-Target Pair