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PubChem AID 2819

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NADPH oxidase 1


(Homo sapiens)
BDBM67547
PNG
(1-[[anilino(sulfanylidene)methyl]amino]-3-phenylth...)
Show SMILES S=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C14H14N4S2/c19-13(15-11-7-3-1-4-8-11)17-18-14(20)16-12-9-5-2-6-10-12/h1-10H,(H2,15,17,19)(H2,16,18,20)
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n/an/a 321n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67550
PNG
(1-(4-chlorophenyl)-3-(phenylcarbamothioylamino)thi...)
Show SMILES Clc1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1
Show InChI InChI=1S/C14H13ClN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21)
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n/an/a 725n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67555
PNG
(2-[N-methyl-4-[(E)-[(2,3,5,6-tetrafluoro-4-pyridin...)
Show SMILES CN(CCO)c1ccc(CN=Nc2c(F)c(F)nc(F)c2F)cc1
Show InChI InChI=1S/C15H14F4N4O/c1-23(6-7-24)10-4-2-9(3-5-10)8-20-22-13-11(16)14(18)21-15(19)12(13)17/h2-5,24H,6-8H2,1H3
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n/an/a 1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67554
PNG
(2,6-dimethoxy-4-[[(2,3,5,6-tetrafluoro-4-pyridinyl...)
Show SMILES COc1cc(CN=Nc2c(F)c(F)nc(F)c2F)cc(OC)c1O
Show InChI InChI=1S/C14H11F4N3O3/c1-23-7-3-6(4-8(24-2)12(7)22)5-19-21-11-9(15)13(17)20-14(18)10(11)16/h3-4,22H,5H2,1-2H3
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n/an/a 2.94E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67563
PNG
(1-(4-chloranyl-2-methyl-phenyl)-3-[(4-chloranyl-2-...)
Show SMILES Cc1cc(Cl)ccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1C
Show InChI InChI=1S/C16H16Cl2N4S2/c1-9-7-11(17)3-5-13(9)19-15(23)21-22-16(24)20-14-6-4-12(18)8-10(14)2/h3-8H,1-2H3,(H2,19,21,23)(H2,20,22,24)
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n/an/a 3.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67556
PNG
(N-[4-[(E)-(phenylhydrazinylidene)methyl]phenyl]ace...)
Show SMILES CC(=O)Nc1ccc(CN=Nc2ccccc2)cc1
Show InChI InChI=1S/C15H15N3O/c1-12(19)17-14-9-7-13(8-10-14)11-16-18-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,17,19)
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n/an/a 6.22E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67562
PNG
(2-(4-acetamidophenyl)-N-[4-(4-bromanylphenoxy)phen...)
Show SMILES CC(=O)Nc1ccc(CC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)cc1
Show InChI InChI=1S/C22H19BrN2O3/c1-15(26)24-18-6-2-16(3-7-18)14-22(27)25-19-8-12-21(13-9-19)28-20-10-4-17(23)5-11-20/h2-13H,14H2,1H3,(H,24,26)(H,25,27)
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67564
PNG
(3,5,6-trichloro-4-(1-phenylprop-1-enylhydrazo)-2-p...)
Show SMILES CCC(N=Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl)c1ccccc1
Show InChI InChI=1S/C15H12Cl3N3O2/c1-2-9(8-6-4-3-5-7-8)20-21-12-10(16)13(15(22)23)19-14(18)11(12)17/h3-7,9H,2H2,1H3,(H,22,23)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67566
PNG
(1-(4-aminophenyl)-N-(4-methoxyphenyl)methanesulfon...)
Show SMILES COc1ccc(NS(=O)(=O)Cc2ccc(N)cc2)cc1
Show InChI InChI=1S/C14H16N2O3S/c1-19-14-8-6-13(7-9-14)16-20(17,18)10-11-2-4-12(15)5-3-11/h2-9,16H,10,15H2,1H3
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67557
PNG
(1-[1-(4-methoxyphenyl)ethenyl]-2-(2,3,5,6-tetraflu...)
Show SMILES COc1ccc(cc1)C(C)N=Nc1c(F)c(F)nc(F)c1F
Show InChI InChI=1S/C14H11F4N3O/c1-7(8-3-5-9(22-2)6-4-8)20-21-12-10(15)13(17)19-14(18)11(12)16/h3-7H,1-2H3
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67549
PNG
(2,4,6-trichloro-N-[(E)-(4-nitrophenyl)methylidenea...)
Show SMILES [O-][N+](=O)c1ccc([CH-]\N=[NH+]\c2c(Cl)cc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C13H7Cl3N3O2/c14-9-5-11(15)13(12(16)6-9)18-17-7-8-1-3-10(4-2-8)19(20)21/h1-7H/q-1/p+1/b18-17+
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The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67552
PNG
(N-[(E)-(4-bromophenyl)methylideneamino]-2,3,5,6-te...)
Show SMILES Fc1nc(F)c(F)c(N=NCc2ccc(Br)cc2)c1F
Show InChI InChI=1S/C12H6BrF4N3/c13-7-3-1-6(2-4-7)5-18-20-10-8(14)11(16)19-12(17)9(10)15/h1-4H,5H2
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67560
PNG
(1-(2,3,5,6-tetrafluoro-4-pyridinyl)-2-[1-[4-(1,2,4...)
Show SMILES CC(N=Nc1c(F)c(F)nc(F)c1F)c1ccc(cc1)-n1cncn1
Show InChI InChI=1S/C15H10F4N6/c1-8(9-2-4-10(5-3-9)25-7-20-6-21-25)23-24-13-11(16)14(18)22-15(19)12(13)17/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67558
PNG
(1-[4-(4-chloranylphenoxy)phenyl]-3-(4-nitrophenyl)...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
Show InChI InChI=1S/C19H14ClN3O4/c20-13-1-9-17(10-2-13)27-18-11-5-15(6-12-18)22-19(24)21-14-3-7-16(8-4-14)23(25)26/h1-12H,(H2,21,22,24)
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67551
PNG
(2,3,4,5,6-pentafluoro-N-[(E)-(4-methoxyphenyl)meth...)
Show SMILES COc1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C14H9F5N2O/c1-22-8-4-2-7(3-5-8)6-20-21-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,6H2,1H3
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67548
PNG
(2,4,6-trichloro-N-[(E)-(4-methoxyphenyl)methyliden...)
Show SMILES COc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C14H11Cl3N2O/c1-20-11-4-2-9(3-5-11)8-18-19-14-12(16)6-10(15)7-13(14)17/h2-7H,8H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67565
PNG
(3,5,6-trichloro-4-[1-(6-methoxy-2-naphthalenyl)eth...)
Show SMILES COc1ccc2cc(ccc2c1)C(C)N=Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl
Show InChI InChI=1S/C19H14Cl3N3O3/c1-9(10-3-4-12-8-13(28-2)6-5-11(12)7-10)24-25-16-14(20)17(19(26)27)23-18(22)15(16)21/h3-9H,1-2H3,(H,26,27)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67561
PNG
(6-fluoranyl-3-[2-[2,3,5,6-tetrakis(fluoranyl)pyrid...)
Show SMILES Fc1ccc2=C(NNc3c(F)c(F)nc(F)c3F)C(=O)N=c2c1
Show InChI InChI=1S/C13H5F5N4O/c14-4-1-2-5-6(3-4)19-13(23)9(5)21-22-10-7(15)11(17)20-12(18)8(10)16/h1-3H,(H,20,22)(H,19,21,23)
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The Scripps Research Institute Molecular Screening Center

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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67559
PNG
(5-nitro-1-benzothiophene-2-carboxylic acid phenyl ...)
Show SMILES [O-][N+](=O)c1ccc2sc(cc2c1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C15H9NO4S/c17-15(20-12-4-2-1-3-5-12)14-9-10-8-11(16(18)19)6-7-13(10)21-14/h1-9H
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM67553
PNG
(2,3,5,6-tetrafluoro-N-[(E)-pyridin-4-ylmethylidene...)
Show SMILES Fc1nc(F)c(F)c(N=NCc2ccncc2)c1F
Show InChI InChI=1S/C11H6F4N4/c12-7-9(8(13)11(15)18-10(7)14)19-17-5-6-1-3-16-4-2-6/h1-4H,5H2
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Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FT8JH9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%