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Compile Data Set for Download or QSAR

Found 324 hits with Last Name = 'de jesus' and Initial = 'rk'   
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
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328246
PNG
(3-(4-carbamoyl-1-(5-(1,1,1,3,3,3-hexafluoro-2-hydr...)
Show SMILES NC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C19H17F6N3O4S/c20-18(21,22)17(32,19(23,24)25)12-9-27-15(33-12)28-6-4-16(5-7-28,14(26)31)11-3-1-2-10(8-11)13(29)30/h1-3,8-9,32H,4-7H2,(H2,26,31)(H,29,30)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328247
PNG
(4-(3-carboxyphenyl)-1-(5-(1,1,1,3,3,3-hexafluoro-2...)
Show SMILES OC(=O)c1cccc(c1)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C19H16F6N2O5S/c20-18(21,22)17(32,19(23,24)25)12-9-26-15(33-12)27-6-4-16(5-7-27,14(30)31)11-3-1-2-10(8-11)13(28)29/h1-3,8-9,32H,4-7H2,(H,28,29)(H,30,31)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391763
PNG
(CHEMBL2146867)
Show SMILES CC1CN(CCc2ccc(cc2)[N+]([O-])=O)CCN1CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
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n/an/a 0.760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328248
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES CS(=O)(=O)NC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C19H19F6N3O4S2/c1-34(31,32)27-14(29)16(12-5-3-2-4-6-12)7-9-28(10-8-16)15-26-11-13(33-15)17(30,18(20,21)22)19(23,24)25/h2-6,11,30H,7-10H2,1H3,(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328235
PNG
(3-(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1cccc(c1)C1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-6-4-10(5-7-26)11-2-1-3-12(8-11)14(27)28/h1-3,8-10,29H,4-7H2,(H,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328241
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES OC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)12-10-25-14(30-12)26-8-6-15(7-9-26,13(27)28)11-4-2-1-3-5-11/h1-5,10,29H,6-9H2,(H,27,28)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328222
PNG
(3-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1cccc(c1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-6-4-25(5-7-26)11-3-1-2-10(8-11)13(27)28/h1-3,8-9,29H,4-7H2,(H,27,28)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328244
PNG
(4-(4-fluorophenyl)-1-(5-(1,1,1,3,3,3-hexafluoro-2-...)
Show SMILES OC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C18H15F7N2O3S/c19-11-3-1-10(2-4-11)15(13(28)29)5-7-27(8-6-15)14-26-9-12(31-14)16(30,17(20,21)22)18(23,24)25/h1-4,9,30H,5-8H2,(H,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328245
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(2-fluorophenyl)-4-...)
Show SMILES OC(c1cnc(s1)N1CCC(CC1)(c1nnn[nH]1)c1ccccc1F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H15F7N6OS/c19-11-4-2-1-3-10(11)15(13-27-29-30-28-13)5-7-31(8-6-15)14-26-9-12(33-14)16(32,17(20,21)22)18(23,24)25/h1-4,9,32H,5-8H2,(H,27,28,29,30)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328226
PNG
(2-(2-(4-(3-(1H-tetrazol-5-yl)phenyl)piperazin-1-yl...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1cccc(c1)-c1nnn[nH]1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F6N7OS/c18-16(19,20)15(31,17(21,22)23)12-9-24-14(32-12)30-6-4-29(5-7-30)11-3-1-2-10(8-11)13-25-27-28-26-13/h1-3,8-9,31H,4-7H2,(H,25,26,27,28)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328234
PNG
(2-(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1ccccc1C1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-7-5-10(6-8-26)11-3-1-2-4-12(11)14(27)28/h1-4,9-10,29H,5-8H2,(H,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328237
PNG
(3-(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES NC(=O)c1cccc(c1)C1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F6N3O2S/c19-17(20,21)16(29,18(22,23)24)13-9-26-15(30-13)27-6-4-10(5-7-27)11-2-1-3-12(8-11)14(25)28/h1-3,8-10,29H,4-7H2,(H2,25,28)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328225
PNG
(3-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES NC(=O)c1cccc(c1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N4O2S/c18-16(19,20)15(29,17(21,22)23)12-9-25-14(30-12)27-6-4-26(5-7-27)11-3-1-2-10(8-11)13(24)28/h1-3,8-9,29H,4-7H2,(H2,24,28)
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328227
PNG
(3-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES CNC(=O)c1cccc(c1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H18F6N4O2S/c1-25-14(29)11-3-2-4-12(9-11)27-5-7-28(8-6-27)15-26-10-13(31-15)16(30,17(19,20)21)18(22,23)24/h2-4,9-10,30H,5-8H2,1H3,(H,25,29)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328221
PNG
(2-(2-(4-(4-aminophenyl)piperazin-1-yl)thiazol-5-yl...)
Show SMILES Nc1ccc(cc1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H16F6N4OS/c17-15(18,19)14(27,16(20,21)22)12-9-24-13(28-12)26-7-5-25(6-8-26)11-3-1-10(23)2-4-11/h1-4,9,27H,5-8,23H2
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391764
PNG
(CHEMBL2146865)
Show SMILES CC(CN1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H26N4O4/c1-17(19-4-8-21(9-5-19)25(28)29)16-23-14-12-22(13-15-23)11-10-18-2-6-20(7-3-18)24(26)27/h2-9,17H,10-16H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328238
PNG
(3-(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES CNC(=O)c1cccc(c1)C1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H19F6N3O2S/c1-26-15(29)13-4-2-3-12(9-13)11-5-7-28(8-6-11)16-27-10-14(31-16)17(30,18(20,21)22)19(23,24)25/h2-4,9-11,30H,5-8H2,1H3,(H,26,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328220
PNG
(2-(2-(4-(3-aminophenyl)piperazin-1-yl)thiazol-5-yl...)
Show SMILES Nc1cccc(c1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H16F6N4OS/c17-15(18,19)14(27,16(20,21)22)12-9-24-13(28-12)26-6-4-25(5-7-26)11-3-1-2-10(23)8-11/h1-3,8-9,27H,4-7,23H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328249
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES OC(c1cnc(s1)N1CCC(CC1)(C(=O)NCC(F)(F)F)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F9N3O2S/c21-17(22,23)11-31-14(33)16(12-4-2-1-3-5-12)6-8-32(9-7-16)15-30-10-13(35-15)18(34,19(24,25)26)20(27,28)29/h1-5,10,34H,6-9,11H2,(H,31,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391760
PNG
(CHEMBL2146866)
Show SMILES CC(Cc1ccc(cc1)[N+]([O-])=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C21H26N4O4/c1-17(16-19-4-8-21(9-5-19)25(28)29)23-14-12-22(13-15-23)11-10-18-2-6-20(7-3-18)24(26)27/h2-9,17H,10-16H2,1H3
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n/an/a 3.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328236
PNG
(4-(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1ccc(cc1)C1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-7-5-11(6-8-26)10-1-3-12(4-2-10)14(27)28/h1-4,9,11,29H,5-8H2,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328239
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES OC(c1cnc(s1)N1CCC(O)(CC1)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O2S/c18-16(19,20)15(27,17(21,22)23)12-10-24-13(28-12)25-8-6-14(26,7-9-25)11-4-2-1-3-5-11/h1-5,10,26-27H,6-9H2
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328243
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES CNC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C19H19F6N3O2S/c1-26-14(29)16(12-5-3-2-4-6-12)7-9-28(10-8-16)15-27-11-13(31-15)17(30,18(20,21)22)19(23,24)25/h2-6,11,30H,7-10H2,1H3,(H,26,29)
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n/an/a 4.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328242
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES NC(=O)C1(CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F6N3O2S/c19-17(20,21)16(29,18(22,23)24)12-10-26-14(30-12)27-8-6-15(7-9-27,13(25)28)11-4-2-1-3-5-11/h1-5,10,29H,6-9H2,(H2,25,28)
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n/an/a 4.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391770
PNG
(CHEMBL2146755 | US9073882, 1)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)cc1
Show InChI InChI=1S/C20H24N4O4/c25-23(26)19-5-1-17(2-6-19)9-11-21-13-15-22(16-14-21)12-10-18-3-7-20(8-4-18)24(27)28/h1-8H,9-16H2
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328223
PNG
(2-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1ccccc1N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-7-5-25(6-8-26)11-4-2-1-3-10(11)13(27)28/h1-4,9,29H,5-8H2,(H,27,28)
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328254
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(trifluoromethyl)ph...)
Show SMILES OC(c1cnc(s1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C13H6F9NO3S2/c14-11(15,16)6-1-3-7(4-2-6)28(25,26)9-23-5-8(27-9)10(24,12(17,18)19)13(20,21)22/h1-5,24H
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n/an/a 5.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328250
PNG
(4-(2-aminothiazol-4-yl)-7-(5-(1,1,1,3,3,3-hexafluo...)
Show SMILES Nc1nc(cs1)-c1cc(=O)oc2cc(Sc3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)ccc12
Show InChI InChI=1S/C18H9F6N3O3S3/c19-17(20,21)16(29,18(22,23)24)12-5-26-15(33-12)32-7-1-2-8-9(10-6-31-14(25)27-10)4-13(28)30-11(8)3-7/h1-6,29H,(H2,25,27)
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391777
PNG
(CHEMBL2146861)
Show SMILES COc1ccc(CCN2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)cc1
Show InChI InChI=1S/C21H27N3O3/c1-27-21-8-4-19(5-9-21)11-13-23-16-14-22(15-17-23)12-10-18-2-6-20(7-3-18)24(25)26/h2-9H,10-17H2,1H3
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328212
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(4-fluorophenyl)pip...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H14F7N3OS/c17-10-1-3-11(4-2-10)25-5-7-26(8-6-25)13-24-9-12(28-13)14(27,15(18,19)20)16(21,22)23/h1-4,9,27H,5-8H2
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n/an/a 8.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328211
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(3-fluorophenyl)pip...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1cccc(F)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H14F7N3OS/c17-10-2-1-3-11(8-10)25-4-6-26(7-5-25)13-24-9-12(28-13)14(27,15(18,19)20)16(21,22)23/h1-3,8-9,27H,4-7H2
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n/an/a 8.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328217
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(4-nitrophenyl)pipe...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H14F6N4O3S/c17-15(18,19)14(27,16(20,21)22)12-9-23-13(30-12)25-7-5-24(6-8-25)10-1-3-11(4-2-10)26(28)29/h1-4,9,27H,5-8H2
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328240
PNG
(1-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)...)
Show SMILES OC(c1cnc(s1)N1CCC(CC1)(C#N)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H15F6N3OS/c19-17(20,21)16(28,18(22,23)24)13-10-26-14(29-13)27-8-6-15(11-25,7-9-27)12-4-2-1-3-5-12/h1-5,10,28H,6-9H2
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328233
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(3-fluorophenyl)pip...)
Show SMILES OC(c1cnc(s1)N1CCC(CC1)c1cccc(F)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F7N2OS/c18-12-3-1-2-11(8-12)10-4-6-26(7-5-10)14-25-9-13(28-14)15(27,16(19,20)21)17(22,23)24/h1-3,8-10,27H,4-7H2
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328213
PNG
(2-(2-(4-(3,4-difluorophenyl)piperazin-1-yl)thiazol...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H13F8N3OS/c17-10-2-1-9(7-11(10)18)26-3-5-27(6-4-26)13-25-8-12(29-13)14(28,15(19,20)21)16(22,23)24/h1-2,7-8,28H,3-6H2
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328216
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-(3-nitrophenyl)pipe...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1cccc(c1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H14F6N4O3S/c17-15(18,19)14(27,16(20,21)22)12-9-23-13(30-12)25-6-4-24(5-7-25)10-2-1-3-11(8-10)26(28)29/h1-3,8-9,27H,4-7H2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391776
PNG
(CHEMBL2146868)
Show SMILES N#Cc1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C22H24N4/c23-17-21-5-1-19(2-6-21)9-11-25-13-15-26(16-14-25)12-10-20-3-7-22(18-24)8-4-20/h1-8H,9-16H2
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TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328232
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-phenylpiperidin-1-y...)
Show SMILES OC(c1cnc(s1)N1CCC(CC1)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2OS/c18-16(19,20)15(26,17(21,22)23)13-10-24-14(27-13)25-8-6-12(7-9-25)11-4-2-1-3-5-11/h1-5,10,12,26H,6-9H2
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50119362
PNG
(2-{4-[1-(3,4-Bis-difluoromethoxy-phenyl)-2-(1-oxy-...)
Show SMILES Cc1cc(ccc1C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H19F10NO4/c1-13-10-16(23(37,24(30,31)32)25(33,34)35)3-4-17(13)18(11-14-6-8-36(38)9-7-14)15-2-5-19(39-21(26)27)20(12-15)40-22(28)29/h2-10,12,18,21-22,37H,11H2,1H3
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n/an/a 13.3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328231
PNG
(3-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES NC(=O)c1cccc(c1)N1CCC(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F6N3O2S/c19-17(20,21)16(29,18(22,23)24)13-9-26-15(30-13)10-4-6-27(7-5-10)12-3-1-2-11(8-12)14(25)28/h1-3,8-10,29H,4-7H2,(H2,25,28)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328218
PNG
(3-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1cccc(c1)C#N)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H14F6N4OS/c18-16(19,20)15(28,17(21,22)23)13-10-25-14(29-13)27-6-4-26(5-7-27)12-3-1-2-11(8-12)9-24/h1-3,8,10,28H,4-7H2
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50204287
PNG
(CHEMBL3964482)
Show SMILES [H][C@]12CO[C@@H](CN1CCN(C2)C(=O)Cc1cnc(nc1)-n1cnnn1)c1ccc(F)c(C#N)c1C |r|
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in CHO cells after 6 mins at -70 mV holding potential by electrophysiology method


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328224
PNG
(4-(4-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES OC(=O)c1ccc(cc1)N1CCN(CC1)c1ncc(s1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-7-5-25(6-8-26)11-3-1-10(2-4-11)13(27)28/h1-4,9,29H,5-8H2,(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328230
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(1-(4-fluorophenyl)pip...)
Show SMILES OC(c1cnc(s1)C1CCN(CC1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H15F7N2OS/c18-11-1-3-12(4-2-11)26-7-5-10(6-8-26)14-25-9-13(28-14)15(27,16(19,20)21)17(22,23)24/h1-4,9-10,27H,5-8H2
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391767
PNG
(CHEMBL2146857)
Show SMILES CCOC(=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)cc1
Show InChI InChI=1S/C23H29N3O4/c1-2-30-23(27)21-7-3-19(4-8-21)11-13-24-15-17-25(18-16-24)14-12-20-5-9-22(10-6-20)26(28)29/h3-10H,2,11-18H2,1H3
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase


(Homo sapiens (Human))
BDBM50328203
PNG
(1,1,1,3,3,3-hexafluoro-2-(2-(4-phenylpiperazin-1-y...)
Show SMILES OC(c1cnc(s1)N1CCN(CC1)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H15F6N3OS/c17-15(18,19)14(26,16(20,21)22)12-10-23-13(27-12)25-8-6-24(7-9-25)11-4-2-1-3-5-11/h1-5,10,26H,6-9H2
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


Bioorg Med Chem Lett 20: 6088-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.047
BindingDB Entry DOI: 10.7270/Q2542NTX
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM162872
PNG
(US9056859, 72)
Show SMILES Cc1c2COC(=O)c2ccc1CCN1CCN(CC1)C(=O)Cc1ccc(nc1)-n1cnnn1
Show InChI InChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in CHO cells by whole-cell voltage clamp method


Bioorg Med Chem Lett 26: 2339-43 (2016)


BindingDB Entry DOI: 10.7270/Q2668G3Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391790
PNG
(CHEMBL2146852)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3cccc(c3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-2-19(16-20)9-11-24-14-12-23(13-15-24)10-8-18-4-6-21(7-5-18)25(26)27/h1-7,16H,8-15H2
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391775
PNG
(CHEMBL2146858)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C20H24FN3O2/c21-19-5-1-17(2-6-19)9-11-22-13-15-23(16-14-22)12-10-18-3-7-20(8-4-18)24(25)26/h1-8H,9-16H2
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
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