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Compile Data Set for Download or QSAR

Found 345 hits Enz. Inhib. hit(s) with Target = 'Malonyl-CoA decarboxylase' AND taxid = 9606   
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


(Homo sapiens)
BDBM50183286
PNG
(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N,...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H23F6NO2/c1-11(2)9-25(10-12(3)4)15(26)13-5-7-14(8-6-13)16(27,17(19,20)21)18(22,23)24/h5-8,11-12,27H,9-10H2,1-4H3
PDB

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n/an/a 0.0700n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
BDBM50183304
PNG
(CHEMBL380487 | N-(2-cyanoethyl)-N-ethyl-4-(1,1,1,3...)
Show SMILES CCN(CCC#N)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H14F6N2O2/c1-2-23(9-3-8-22)12(24)10-4-6-11(7-5-10)13(25,14(16,17)18)15(19,20)21/h4-7,25H,2-3,9H2,1H3
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n/an/a 0.290n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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)
PDB

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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


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


(Homo sapiens)
BDBM50183290
PNG
(CHEMBL205506 | pyrrolidin-1-yl-[4-(2,2,2-trifluoro...)
Show SMILES OC(c1ccc(cc1)C(=O)N1CCCC1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H13F6NO2/c15-13(16,17)12(23,14(18,19)20)10-5-3-9(4-6-10)11(22)21-7-1-2-8-21/h3-6,23H,1-2,7-8H2
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n/an/a 0.850n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
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)
PDB

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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
BDBM50183294
PNG
(CHEMBL204287 | piperidin-1-yl-[4-(2,2,2-trifluoro-...)
Show SMILES OC(c1ccc(cc1)C(=O)N1CCCCC1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H15F6NO2/c16-14(17,18)13(24,15(19,20)21)11-6-4-10(5-7-11)12(23)22-8-2-1-3-9-22/h4-7,24H,1-3,8-9H2
PDB

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n/an/a 0.980n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
BDBM50183287
PNG
(CHEMBL202688 | N-benzyl-N-methyl-4-(2,2,2-trifluor...)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H15F6NO2/c1-25(11-12-5-3-2-4-6-12)15(26)13-7-9-14(10-8-13)16(27,17(19,20)21)18(22,23)24/h2-10,27H,11H2,1H3
PDB

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n/an/a 1n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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)
PDB

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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


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


(Homo sapiens)
BDBM50183328
PNG
(CHEMBL206852 | morpholin-4-yl-[4-(2,2,2-trifluoro-...)
Show SMILES OC(c1ccc(cc1)C(=O)N1CCOCC1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H13F6NO3/c15-13(16,17)12(23,14(18,19)20)10-3-1-9(2-4-10)11(22)21-5-7-24-8-6-21/h1-4,23H,5-8H2
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n/an/a 1.14n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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)
PDB

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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
BDBM50183298
PNG
(CHEMBL202689 | N-methoxy-N-methyl-4-(2,2,2-trifluo...)
Show SMILES CON(C)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C12H11F6NO3/c1-19(22-2)9(20)7-3-5-8(6-4-7)10(21,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3
PDB

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n/an/a 1.45n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
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)
PDB

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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
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)
PDB

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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


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


(Homo sapiens)
BDBM50183316
PNG
(CHEMBL202746 | N-methyl-N-phenethyl-4-(2,2,2-trifl...)
Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c1-26(12-11-13-5-3-2-4-6-13)16(27)14-7-9-15(10-8-14)17(28,18(20,21)22)19(23,24)25/h2-10,28H,11-12H2,1H3
PDB

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n/an/a 1.99n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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)
PDB

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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


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


(Homo sapiens)
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)
PDB

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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


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


(Homo sapiens)
BDBM50183313
PNG
(CHEMBL203835 | N-phenethyl-4-(2,2,2-trifluoro-1-hy...)
Show SMILES OC(c1ccc(cc1)C(=O)NCCc1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H15F6NO2/c19-17(20,21)16(27,18(22,23)24)14-8-6-13(7-9-14)15(26)25-11-10-12-4-2-1-3-5-12/h1-9,27H,10-11H2,(H,25,26)
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n/an/a 2.65n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
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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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
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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n/an/a 3.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
BDBM50190401
PNG
(CHEMBL211177 | tert-butyl-(3S)-3-{[(5R)-5-(2,2,2-t...)
Show SMILES C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
BDBM50190407
PNG
((3S)-3-methylpentan-3-yl 3-(5-(1,1,1,3,3,3-hexaflu...)
Show SMILES CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NOC(C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H24F6N2O5/c1-5-14(4,6-2)29-12(26)7-9(3)24-13(27)10-8-11(30-25-10)15(28,16(18,19)20)17(21,22)23/h9,11,28H,5-8H2,1-4H3,(H,24,27)/t9-,11?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
BDBM50190399
PNG
(3-{[5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl...)
Show SMILES CCC(C)(CC)OC(=O)CCNC(=O)C1=NOC(C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H22F6N2O5/c1-4-13(3,5-2)28-11(25)6-7-23-12(26)9-8-10(29-24-9)14(27,15(17,18)19)16(20,21)22/h10,27H,4-8H2,1-3H3,(H,23,26)
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n/an/a 7n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
BDBM50190397
PNG
(CHEMBL208825 | tert-butyl-(3S)-3-{[5-(2,2,2-triflu...)
Show SMILES C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
BDBM50190410
PNG
(CHEMBL378459 | tert-butyl-(3R)-3-{[(5R)-5-(2,2,2-t...)
Show SMILES C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
BDBM50183307
PNG
(5-(N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES CC(C)C(=O)N(CCCCC(O)=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H21F6NO4/c1-11(2)15(28)25(10-4-3-5-14(26)27)13-8-6-12(7-9-13)16(29,17(19,20)21)18(22,23)24/h6-9,11,29H,3-5,10H2,1-2H3,(H,26,27)
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n/an/a 8n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
BDBM50212235
PNG
(CHEMBL400455 | N-(4-(1H-tetrazol-5-yl)butyl)-N-(4-...)
Show SMILES CC(C)C(=O)N(CCCCc1nnn[nH]1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H21F6N5O2/c1-11(2)15(30)29(10-4-3-5-14-25-27-28-26-14)13-8-6-12(7-9-13)16(31,17(19,20)21)18(22,23)24/h6-9,11,31H,3-5,10H2,1-2H3,(H,25,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
BDBM50212235
PNG
(CHEMBL400455 | N-(4-(1H-tetrazol-5-yl)butyl)-N-(4-...)
Show SMILES CC(C)C(=O)N(CCCCc1nnn[nH]1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H21F6N5O2/c1-11(2)15(30)29(10-4-3-5-14-25-27-28-26-14)13-8-6-12(7-9-13)16(31,17(19,20)21)18(22,23)24/h6-9,11,31H,3-5,10H2,1-2H3,(H,25,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MCD


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


(Homo sapiens)
BDBM50183307
PNG
(5-(N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-...)
Show SMILES CC(C)C(=O)N(CCCCC(O)=O)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H21F6NO4/c1-11(2)15(28)25(10-4-3-5-14(26)27)13-8-6-12(7-9-13)16(29,17(19,20)21)18(22,23)24/h6-9,11,29H,3-5,10H2,1-2H3,(H,26,27)
PDB

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n/an/a 8n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MCD


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
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


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


(Homo sapiens)
BDBM50190408
PNG
(3-{[5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl...)
Show SMILES CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NOC(C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H30F6N2O5/c1-11(2)9-17(5,10-12(3)4)32-15(29)6-7-27-16(30)13-8-14(33-28-13)18(31,19(21,22)23)20(24,25)26/h11-12,14,31H,6-10H2,1-5H3,(H,27,30)
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n/an/a 9n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
BDBM50186046
PNG
(CHEMBL210138 | N-(4-cyanobenzyl)-N-(5-(1,1,1,3,3,3...)
Show SMILES OC(c1cnc(s1)N(Cc1ccc(cc1)C#N)C(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H12F6N4O2S/c21-19(22,23)18(32,20(24,25)26)15-10-29-17(33-15)30(16(31)14-5-7-28-8-6-14)11-13-3-1-12(9-27)2-4-13/h1-8,10,32H,11H2
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n/an/a 9n/an/an/an/an/an/a



Chugai Pharma LLC.

Curated by ChEMBL


Assay Description
Inhibition of MCD


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


(Homo sapiens)
BDBM50190413
PNG
(CHEMBL379321 | tert-butyl-(3R)-3-{[5-(2,2,2-triflu...)
Show SMILES C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharma USA, LLC.

Curated by ChEMBL


Assay Description
Inhibition of malonyl-coenzyme A decarboxylase


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


(Homo sapiens)
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


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


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
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