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Compile Data Set for Download or QSAR

Found 11 hits of ec50 data for polymerid = 50004594   
Target
(Institution)
LigandTarget
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, mitochondrial


(Mus musculus)
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/an/an/a 150n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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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n/an/an/an/a 230n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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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n/an/an/an/a 500n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 630n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 640n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 950n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 1.10E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 1.40E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a 2.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a>2.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair
Malonyl-CoA decarboxylase, mitochondrial


(Mus musculus)
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/an/an/a>2.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MCD in mouse hepatocytes by whole cell assay


Citation and Details
More data for this
Ligand-Target Pair