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Compile Data Set for Download or QSAR

Found 182 hits with Last Name = 'potocki' and Initial = 'i'   
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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302163
PNG
(3-amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(N)CC1
Show InChI InChI=1S/C16H23N5OS/c1-2-3-9-8-11(21-6-4-10(17)5-7-21)20-16-12(9)13(18)14(23-16)15(19)22/h8,10H,2-7,17-18H2,1H3,(H2,19,22)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302174
PNG
(3-amino-6-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)C(C)(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-4-5-10-8-12(22-7-6-11(23)18(2,3)9-22)21-17-13(10)14(19)15(25-17)16(20)24/h8,11,23H,4-7,9,19H2,1-3H3,(H2,20,24)
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n/an/a 42n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057001
PNG
(CHEMBL361563 | N-[6-(2,3-Difluoro-phenylsulfanyl)-...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1cccc(F)c1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056995
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-11-5-2-9(17)3-6-11)12-8-10(18)4-7-13(12)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 64n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302169
PNG
(3-amino-6-(1,4-diazepan-1-yl)-4-propylthieno[2,3-b...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCNCC1
Show InChI InChI=1S/C16H23N5OS/c1-2-4-10-9-11(21-7-3-5-19-6-8-21)20-16-12(10)13(17)14(23-16)15(18)22/h9,19H,2-8,17H2,1H3,(H2,18,22)
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n/an/a 72n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029616
PNG
(5-(4-Fluoro-phenyl)-1-(4-methanesulfonyl-phenyl)-3...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50302163
PNG
(3-amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(N)CC1
Show InChI InChI=1S/C16H23N5OS/c1-2-3-9-8-11(21-6-4-10(17)5-7-21)20-16-12(9)13(18)14(23-16)15(19)22/h8,10H,2-7,17-18H2,1H3,(H2,19,22)
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of IKKalpha


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302175
PNG
(3-amino-6-(4-(methylsulfonamido)piperidin-1-yl)-4-...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)NS(C)(=O)=O
Show InChI InChI=1S/C17H25N5O3S2/c1-3-4-10-9-12(20-17-13(10)14(18)15(26-17)16(19)23)22-7-5-11(6-8-22)21-27(2,24)25/h9,11,21H,3-8,18H2,1-2H3,(H2,19,23)
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n/an/a 98n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302182
PNG
(3-amino-6-(4-(methylamino)piperidin-1-yl)-4-propyl...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)NC
Show InChI InChI=1S/C17H25N5OS/c1-3-4-10-9-12(22-7-5-11(20-2)6-8-22)21-17-13(10)14(18)15(24-17)16(19)23/h9,11,20H,3-8,18H2,1-2H3,(H2,19,23)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302164
PNG
(3-amino-6-(piperazin-1-yl)-4-propylthieno[2,3-b]py...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCNCC1
Show InChI InChI=1S/C15H21N5OS/c1-2-3-9-8-10(20-6-4-18-5-7-20)19-15-11(9)12(16)13(22-15)14(17)21/h8,18H,2-7,16H2,1H3,(H2,17,21)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302167
PNG
(3-amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCNC(=O)C1
Show InChI InChI=1S/C16H21N5O2S/c1-2-4-9-7-10(21-6-3-5-19-11(22)8-21)20-16-12(9)13(17)14(24-16)15(18)23/h7H,2-6,8,17H2,1H3,(H2,18,23)(H,19,22)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302177
PNG
(3-amino-6-(4-carbamoylpiperazin-1-yl)-4-propylthie...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCN(CC1)C(N)=O
Show InChI InChI=1S/C16H22N6O2S/c1-2-3-9-8-10(21-4-6-22(7-5-21)16(19)24)20-15-11(9)12(17)13(25-15)14(18)23/h8H,2-7,17H2,1H3,(H2,18,23)(H2,19,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057006
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H14N2O3/c1-19-16(21)13-10-6-5-9-12(13)14(17(19)22)15(20)18-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057005
PNG
(6-Chloro-3-hydroxy-2-methyl-1-oxo-1,2-dihydro-isoq...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
Show InChI InChI=1S/C17H11Cl3N2O3/c1-22-16(24)10-4-2-8(18)6-11(10)14(17(22)25)15(23)21-13-5-3-9(19)7-12(13)20/h2-7,14H,1H3,(H,21,23)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056996
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11ClF2N2O4S/c1-21-16(23)14(10-6-8(17)2-5-13(10)26(21,24)25)15(22)20-12-4-3-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302174
PNG
(3-amino-6-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)C(C)(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-4-5-10-8-12(22-7-6-11(23)18(2,3)9-22)21-17-13(10)14(19)15(25-17)16(20)24/h8,11,23H,4-7,9,19H2,1-3H3,(H2,20,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302165
PNG
(3-amino-6-(4-hydroxypiperidin-1-yl)-4-propylthieno...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)CC1
Show InChI InChI=1S/C16H22N4O2S/c1-2-3-9-8-11(20-6-4-10(21)5-7-20)19-16-12(9)13(17)14(23-16)15(18)22/h8,10,21H,2-7,17H2,1H3,(H2,18,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50302164
PNG
(3-amino-6-(piperazin-1-yl)-4-propylthieno[2,3-b]py...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCNCC1
Show InChI InChI=1S/C15H21N5OS/c1-2-3-9-8-10(20-6-4-18-5-7-20)19-15-11(9)12(16)13(22-15)14(17)21/h8,18H,2-7,16H2,1H3,(H2,17,21)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056996
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11ClF2N2O4S/c1-21-16(23)14(10-6-8(17)2-5-13(10)26(21,24)25)15(22)20-12-4-3-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057006
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H14N2O3/c1-19-16(21)13-10-6-5-9-12(13)14(17(19)22)15(20)18-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056995
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-11-5-2-9(17)3-6-11)12-8-10(18)4-7-13(12)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302170
PNG
((R)-3-amino-6-(3-aminopyrrolidin-1-yl)-4-propylthi...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CC[C@@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5OS/c1-2-3-8-6-10(20-5-4-9(16)7-20)19-15-11(8)12(17)13(22-15)14(18)21/h6,9H,2-5,7,16-17H2,1H3,(H2,18,21)/t9-/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057002
PNG
(4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2sccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C12H11N3O4S3/c1-6-5-13-12(21-6)14-11(17)8-9(16)10-7(3-4-20-10)22(18,19)15(8)2/h3-5,16H,1-2H3,(H,13,14,17)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production (...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302180
PNG
(3-amino-6-(4-methylpiperazin-1-yl)-4-propylthieno[...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCN(C)CC1
Show InChI InChI=1S/C16H23N5OS/c1-3-4-10-9-11(21-7-5-20(2)6-8-21)19-16-12(10)13(17)14(23-16)15(18)22/h9H,3-8,17H2,1-2H3,(H2,18,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302166
PNG
(3-amino-6-(3-hydroxypiperidin-1-yl)-4-propylthieno...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCC(O)C1
Show InChI InChI=1S/C16H22N4O2S/c1-2-4-9-7-11(20-6-3-5-10(21)8-20)19-16-12(9)13(17)14(23-16)15(18)22/h7,10,21H,2-6,8,17H2,1H3,(H2,18,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302171
PNG
((S)-3-amino-6-(3-aminopyrrolidin-1-yl)-4-propylthi...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CC[C@H](N)C1 |r|
Show InChI InChI=1S/C15H21N5OS/c1-2-3-8-6-10(20-5-4-9(16)7-20)19-15-11(8)12(17)13(22-15)14(18)21/h6,9H,2-5,7,16-17H2,1H3,(H2,18,21)/t9-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057005
PNG
(6-Chloro-3-hydroxy-2-methyl-1-oxo-1,2-dihydro-isoq...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
Show InChI InChI=1S/C17H11Cl3N2O3/c1-22-16(24)10-4-2-8(18)6-11(10)14(17(22)25)15(23)21-13-5-3-9(19)7-12(13)20/h2-7,14H,1H3,(H,21,23)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302168
PNG
(3-amino-6-(3-aminoazepan-1-yl)-4-propylthieno[2,3-...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCCCC(N)C1
Show InChI InChI=1S/C17H25N5OS/c1-2-5-10-8-12(22-7-4-3-6-11(18)9-22)21-17-13(10)14(19)15(24-17)16(20)23/h8,11H,2-7,9,18-19H2,1H3,(H2,20,23)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302183
PNG
(3-amino-6-(4-methoxypiperidin-1-yl)-4-propylthieno...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)OC
Show InChI InChI=1S/C17H24N4O2S/c1-3-4-10-9-12(21-7-5-11(23-2)6-8-21)20-17-13(10)14(18)15(24-17)16(19)22/h9,11H,3-8,18H2,1-2H3,(H2,19,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302181
PNG
(3-amino-6-(4-(dimethylamino)piperidin-1-yl)-4-prop...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C18H27N5OS/c1-4-5-11-10-13(23-8-6-12(7-9-23)22(2)3)21-18-14(11)15(19)16(25-18)17(20)24/h10,12H,4-9,19H2,1-3H3,(H2,20,24)
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n/an/a 680n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302184
PNG
(3-amino-4-methyl-6-(piperazin-1-yl)thieno[2,3-b]py...)
Show SMILES Cc1cc(nc2sc(C(N)=O)c(N)c12)N1CCNCC1
Show InChI InChI=1S/C13H17N5OS/c1-7-6-8(18-4-2-16-3-5-18)17-13-9(7)10(14)11(20-13)12(15)19/h6,16H,2-5,14H2,1H3,(H2,15,19)
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n/an/a 680n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302185
PNG
(3-amino-6-(4-hydroxypiperidin-1-yl)-4-methylthieno...)
Show SMILES Cc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)CC1
Show InChI InChI=1S/C14H18N4O2S/c1-7-6-9(18-4-2-8(19)3-5-18)17-14-10(7)11(15)12(21-14)13(16)20/h6,8,19H,2-5,15H2,1H3,(H2,16,20)
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n/an/a 750n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057003
PNG
(4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6...)
Show SMILES CN1C(C(=O)Nc2nc(C)cs2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-22-14(15-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 830n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302202
PNG
(3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridi...)
Show SMILES Cc1cc(-c2ccco2)c2c(N)c(sc2n1)C(N)=O
Show InChI InChI=1S/C13H11N3O2S/c1-6-5-7(8-3-2-4-18-8)9-10(14)11(12(15)17)19-13(9)16-6/h2-5H,14H2,1H3,(H2,15,17)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302195
PNG
(3-amino-6-methyl-4-(4-(methylsulfonyl)phenyl)thien...)
Show SMILES Cc1cc(-c2ccc(cc2)S(C)(=O)=O)c2c(N)c(sc2n1)C(N)=O
Show InChI InChI=1S/C16H15N3O3S2/c1-8-7-11(9-3-5-10(6-4-9)24(2,21)22)12-13(17)14(15(18)20)23-16(12)19-8/h3-7H,17H2,1-2H3,(H2,18,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302178
PNG
(3-amino-6-(4-carbamoylpiperidin-1-yl)-4-propylthie...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C17H23N5O2S/c1-2-3-10-8-11(22-6-4-9(5-7-22)15(19)23)21-17-12(10)13(18)14(25-17)16(20)24/h8-9H,2-7,18H2,1H3,(H2,19,23)(H2,20,24)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM85245
PNG
(CAS_36322-90-4 | NSC_4856 | PIROXICAM | Piroxicam)
Show SMILES CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production('...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302208
PNG
(3-amino-6-methyl-4-propylthieno[2,3-b]pyridine-2-c...)
Show SMILES CCCc1cc(C)nc2sc(C(N)=O)c(N)c12
Show InChI InChI=1S/C12H15N3OS/c1-3-4-7-5-6(2)15-12-8(7)9(13)10(17-12)11(14)16/h5H,3-4,13H2,1-2H3,(H2,14,16)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302173
PNG
((S)-3-amino-6-(3-hydroxypyrrolidin-1-yl)-4-propylt...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CC[C@H](O)C1 |r|
Show InChI InChI=1S/C15H20N4O2S/c1-2-3-8-6-10(19-5-4-9(20)7-19)18-15-11(8)12(16)13(22-15)14(17)21/h6,9,20H,2-5,7,16H2,1H3,(H2,17,21)/t9-/m0/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302172
PNG
((R)-3-amino-6-(3-hydroxypyrrolidin-1-yl)-4-propylt...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1S/C15H20N4O2S/c1-2-3-8-6-10(19-5-4-9(20)7-19)18-15-11(8)12(16)13(22-15)14(17)21/h6,9,20H,2-5,7,16H2,1H3,(H2,17,21)/t9-/m1/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50302200
PNG
(3-amino-6-methyl-4-(thiophen-2-yl)thieno[2,3-b]pyr...)
Show SMILES Cc1cc(-c2cccs2)c2c(N)c(sc2n1)C(N)=O
Show InChI InChI=1S/C13H11N3OS2/c1-6-5-7(8-3-2-4-18-8)9-10(14)11(12(15)17)19-13(9)16-6/h2-5H,14H2,1H3,(H2,15,17)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
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