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Compile Data Set for Download or QSAR

Found 989 hits with Last Name = 'akiyama' and Initial = 't'   
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
CCKBR


(RAT)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM84958
PNG
(2-[[(R)-2-(1H-Indol-2-ylcarbonylamino)-3-(4-benzhy...)
Show SMILES OC(=O)c1cccnc1SC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H33N5O4S/c41-32(29-22-26-14-7-8-16-28(26)37-29)38-30(23-45-33-27(35(43)44)15-9-17-36-33)34(42)40-20-18-39(19-21-40)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-17,22,30-31,37H,18-21,23H2,(H,38,41)(H,43,44)/t30-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50185261
PNG
(4-(3,4-dichlorobenzamido)-5-((3-methoxypropyl)(pen...)
Show SMILES CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
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270n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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320n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
BDBM50122309
PNG
(((3S,4R)-1,1-Difluoro-3-hexadecanoylamino-4-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(O)(O)=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25+/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against schyphostatin of neutral sphingomyelinase (N-SMase) from bovine brain microsome


Bioorg Med Chem Lett 13: 229-36 (2002)


Article DOI: 10.1016/s0960-894x(02)00888-0
BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM84958
PNG
(2-[[(R)-2-(1H-Indol-2-ylcarbonylamino)-3-(4-benzhy...)
Show SMILES OC(=O)c1cccnc1SC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H33N5O4S/c41-32(29-22-26-14-7-8-16-28(26)37-29)38-30(23-45-33-27(35(43)44)15-9-17-36-33)34(42)40-20-18-39(19-21-40)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-17,22,30-31,37H,18-21,23H2,(H,38,41)(H,43,44)/t30-/m0/s1
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1.81E+3n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 5


(Homo sapiens)
BDBM50437693
PNG
(VIALININ A)
Show SMILES Oc1ccc(cc1)-c1c(O)c(O)c(-c2ccc(O)cc2)c(OC(=O)Cc2ccccc2)c1OC(=O)Cc1ccccc1
Show InChI InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
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4.00E+3n/an/an/an/an/an/an/an/a



Tokyo University of Agriculture

Curated by ChEMBL


Assay Description
Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate after 60 mins by fluorometric analysis


Bioorg Med Chem Lett 23: 4328-31 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.093
BindingDB Entry DOI: 10.7270/Q2T15528
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50185261
PNG
(4-(3,4-dichlorobenzamido)-5-((3-methoxypropyl)(pen...)
Show SMILES CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Occupational and Environmental Health

Curated by PDSP Ki Database




Br J Pharmacol 117: 1558-64 (1996)


BindingDB Entry DOI: 10.7270/Q28W3BT3
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 5


(Homo sapiens)
BDBM50437693
PNG
(VIALININ A)
Show SMILES Oc1ccc(cc1)-c1c(O)c(O)c(-c2ccc(O)cc2)c(OC(=O)Cc2ccccc2)c1OC(=O)Cc1ccccc1
Show InChI InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
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1.25E+4n/an/an/an/an/an/an/an/a



Tokyo University of Agriculture

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate


Bioorg Med Chem Lett 23: 4328-31 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.093
BindingDB Entry DOI: 10.7270/Q2T15528
More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
BDBM50122310
PNG
(((2R,3R,4R)-1,1-Difluoro-3-hexadecanoylamino-2,4-d...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C26H44F2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(30)29-23(24(31)21-18-15-14-16-19-21)25(32)26(27,28)36(33,34)35/h14-16,18-19,23-25,31-32H,2-13,17,20H2,1H3,(H,29,30)(H2,33,34,35)/t23-,24-,25-/m1/s1
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2.53E+5n/an/an/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes


Bioorg Med Chem Lett 13: 229-36 (2002)


Article DOI: 10.1016/s0960-894x(02)00888-0
BindingDB Entry DOI: 10.7270/Q2K64HFH
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


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)
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
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


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)
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/a 0.900n/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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244700
PNG
((S)-2-(2-fluoro-5-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12
Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244702
PNG
((S)-2-(2-chloro-5-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12
Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50293847
PNG
((2R)-2-{3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES CC(C)[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O
Show InChI InChI=1S/C29H25ClF3NO5/c1-16(2)27(28(36)37)38-21-6-4-5-18(13-21)15-34-17(3)25(26(35)19-7-9-20(30)10-8-19)23-12-11-22(14-24(23)34)39-29(31,32)33/h4-14,16,27H,15H2,1-3H3,(H,36,37)/t27-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PPARgamma receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50085042
PNG
(2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic a...)
Show SMILES CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PPARalpha receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244556
PNG
((2S)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50293854
PNG
(2-(3-((1-(4-chlorobenzoyl)-2-methyl-5-(trifluorome...)
Show SMILES Cc1c(Cc2cccc(OCC(O)=O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H19ClF3NO5/c1-15-21(12-16-3-2-4-19(11-16)35-14-24(32)33)22-13-20(36-26(28,29)30)9-10-23(22)31(15)25(34)17-5-7-18(27)8-6-17/h2-11,13H,12,14H2,1H3,(H,32,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PPARgamma receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244556
PNG
((2S)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PPARgamma receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50268271
PNG
((S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-6-(triflu...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12
Show InChI InChI=1S/C28H24F3NO6/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50267990
PNG
((S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-2-methyl-6...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)ccc1Cl)C(O)=O
Show InChI InChI=1S/C26H20Cl2F3NO5/c1-14-24(36-18-6-4-17(27)5-7-18)20-9-8-19(37-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34)/t15-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
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)
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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)
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)
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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n/an/a 1.40n/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)
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)
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)
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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n/an/a 1.70n/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)
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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244699
PNG
((S)-2-(4-fluoro-3-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(OC)ccc12
Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50267989
PNG
((2S)-2-(4-chloro-3-((3-(6-methoxybenzo[d]isoxazol-...)
Show SMILES COc1ccc2c(noc2c1)-c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2Cl)c2cc(OC(F)(F)F)ccc12
Show InChI InChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/t15-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50293853
PNG
(2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(trifluorome...)
Show SMILES Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(O)=O)c1
Show InChI InChI=1S/C26H19ClF3NO5/c1-15-24(25(34)17-5-7-18(27)8-6-17)21-10-9-20(36-26(28,29)30)12-22(21)31(15)13-16-3-2-4-19(11-16)35-14-23(32)33/h2-12H,13-14H2,1H3,(H,32,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PPARgamma receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173356
PNG
(1-(4-tert-Butyl-phenyl)-5-(4-chloro-1H-pyrrol-2-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3cc(Cl)c[nH]3)ccc12
Show InChI InChI=1S/C30H24ClF3N2O4/c1-29(2,3)17-7-9-20(10-8-17)36-24-12-11-22(39-25-14-19(31)16-35-25)15-23(24)27(26(36)28(37)38)40-21-6-4-5-18(13-21)30(32,33)34/h4-16,35H,1-3H3,(H,37,38)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.002
BindingDB Entry DOI: 10.7270/Q27H1J56
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244701
PNG
((S)-2-(4-chloro-3-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2Cl)c2nc(OC)ccc12
Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
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)
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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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50362957
PNG
(CHEMBL1946757)
Show SMILES COc1ccc2c(noc2c1)-n1c2cc(ccc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F
Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-19-8-4-15(26(28,29)30)10-20(19)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay


J Med Chem 54: 8541-54 (2011)


Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11
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)
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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)
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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244750
PNG
((S)-2-(2-chloro-5-((6-chloro-3-(4-chlorophenoxy)-2...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(Cl)nc23)ccc1Cl)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244748
PNG
((S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-6-fluoro-2...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(F)nc23)ccc1Cl)C(O)=O
Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
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


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)
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


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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50362956
PNG
(CHEMBL1946756)
Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(OC(F)(F)F)cc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O
Show InChI InChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay


J Med Chem 54: 8541-54 (2011)


Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11
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


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)
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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50293852
PNG
((2S)-2-{3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O
Show InChI InChI=1S/C28H23ClF3NO5/c1-3-24(27(35)36)37-20-6-4-5-17(13-20)15-33-16(2)25(26(34)18-7-9-19(29)10-8-18)22-12-11-21(14-23(22)33)38-28(30,31)32/h4-14,24H,3,15H2,1-2H3,(H,35,36)/t24-/m0/s1
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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 PPARgamma receptor by scintillation proximity assay


J Med Chem 52: 4443-53 (2009)


Article DOI: 10.1021/jm900367w
BindingDB Entry DOI: 10.7270/Q2028RK2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50244657
PNG
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimet...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(C)ccc12
Show InChI InChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
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