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PubMed code 24900877

Compile data set for download or QSAR
Found 107 hits of Enzyme Inhibition Constant Data   
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
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020048
PNG
(CHEMBL3287876)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1C(F)(F)F |r,wU:4.3,wD:7.10,(23.18,-11.66,;21.64,-11.66,;20.87,-12.99,;20.87,-10.32,;19.33,-10.32,;18.56,-11.66,;17.02,-11.66,;16.25,-10.32,;17.02,-8.99,;18.56,-8.99,;14.71,-10.32,;13.94,-11.66,;12.4,-11.66,;11.63,-10.32,;12.4,-8.99,;13.94,-8.99,;10.09,-10.32,;9.32,-8.99,;7.78,-8.99,;7.01,-10.32,;5.47,-10.32,;4.7,-11.66,;5.47,-12.99,;7.01,-12.99,;7.78,-11.66,;9.32,-11.66,;4.7,-8.99,;5.47,-7.66,;3.16,-8.99,;2.39,-7.66,;3.16,-6.32,;2.39,-4.99,;.85,-4.99,;.08,-6.32,;.85,-7.66,;.08,-8.99,;.61,-10.39,;-.69,-10.32,;-1.52,-9.56,)|
Show InChI InChI=1S/C30H29F3N2O4/c31-30(32,33)24-3-1-2-4-25(24)34-29(38)35-15-16-39-27-18-23(13-14-26(27)35)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(36)37/h1-4,9-14,18-20H,5-8,15-17H2,(H,34,38)(H,36,37)/t19-,20-
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020048
PNG
(CHEMBL3287876)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1C(F)(F)F |r,wU:4.3,wD:7.10,(23.18,-11.66,;21.64,-11.66,;20.87,-12.99,;20.87,-10.32,;19.33,-10.32,;18.56,-11.66,;17.02,-11.66,;16.25,-10.32,;17.02,-8.99,;18.56,-8.99,;14.71,-10.32,;13.94,-11.66,;12.4,-11.66,;11.63,-10.32,;12.4,-8.99,;13.94,-8.99,;10.09,-10.32,;9.32,-8.99,;7.78,-8.99,;7.01,-10.32,;5.47,-10.32,;4.7,-11.66,;5.47,-12.99,;7.01,-12.99,;7.78,-11.66,;9.32,-11.66,;4.7,-8.99,;5.47,-7.66,;3.16,-8.99,;2.39,-7.66,;3.16,-6.32,;2.39,-4.99,;.85,-4.99,;.08,-6.32,;.85,-7.66,;.08,-8.99,;.61,-10.39,;-.69,-10.32,;-1.52,-9.56,)|
Show InChI InChI=1S/C30H29F3N2O4/c31-30(32,33)24-3-1-2-4-25(24)34-29(38)35-15-16-39-27-18-23(13-14-26(27)35)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(36)37/h1-4,9-14,18-20H,5-8,15-17H2,(H,34,38)(H,36,37)/t19-,20-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020046
PNG
(CHEMBL3287878)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccc(F)cc1C(F)(F)F |r,wU:4.3,wD:7.10,(21.59,-12.75,;22.36,-11.41,;23.9,-11.41,;21.59,-10.08,;20.05,-10.08,;19.28,-11.41,;17.74,-11.41,;16.97,-10.08,;17.74,-8.74,;19.28,-8.74,;15.43,-10.08,;14.66,-11.41,;13.12,-11.41,;12.35,-10.08,;13.12,-8.74,;14.66,-8.74,;10.81,-10.08,;10.04,-8.74,;8.5,-8.74,;7.73,-10.08,;6.19,-10.08,;5.42,-11.41,;6.19,-12.75,;7.73,-12.75,;8.5,-11.41,;10.04,-11.41,;5.42,-8.74,;6.19,-7.41,;3.88,-8.74,;3.11,-7.41,;3.88,-6.08,;3.11,-4.74,;1.57,-4.74,;.8,-3.41,;.8,-6.08,;1.57,-7.41,;.8,-8.74,;-.62,-8.96,;1.42,-10.14,;.03,-10.08,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020049
PNG
(CHEMBL3287884)
Show SMILES CCCCCCCNC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.28,wD:29.32,(3.09,-11.07,;4.44,-11.81,;4.46,-13.35,;5.81,-14.1,;7.12,-13.31,;7.1,-11.77,;5.74,-11.03,;5.71,-9.5,;7.03,-8.7,;8.37,-9.43,;6.99,-7.16,;5.64,-6.41,;5.6,-4.87,;6.91,-4.07,;8.27,-4.81,;9.58,-4.01,;10.93,-4.75,;10.97,-6.3,;9.66,-7.1,;8.3,-6.36,;12.25,-3.95,;12.21,-2.41,;13.53,-1.61,;14.88,-2.35,;14.92,-3.89,;13.6,-4.7,;16.19,-1.55,;16.16,-.01,;17.47,.8,;18.83,.06,;20.14,.86,;20.1,2.4,;21.42,3.2,;18.75,3.14,;18.86,-1.49,;17.55,-2.29,)|
Show InChI InChI=1S/C30H40N2O4/c1-2-3-4-5-6-17-31-30(35)32-18-19-36-28-21-26(15-16-27(28)32)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20-29(33)34/h11-16,21-23H,2-10,17-20H2,1H3,(H,31,35)(H,33,34)/t22-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020049
PNG
(CHEMBL3287884)
Show SMILES CCCCCCCNC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.28,wD:29.32,(3.09,-11.07,;4.44,-11.81,;4.46,-13.35,;5.81,-14.1,;7.12,-13.31,;7.1,-11.77,;5.74,-11.03,;5.71,-9.5,;7.03,-8.7,;8.37,-9.43,;6.99,-7.16,;5.64,-6.41,;5.6,-4.87,;6.91,-4.07,;8.27,-4.81,;9.58,-4.01,;10.93,-4.75,;10.97,-6.3,;9.66,-7.1,;8.3,-6.36,;12.25,-3.95,;12.21,-2.41,;13.53,-1.61,;14.88,-2.35,;14.92,-3.89,;13.6,-4.7,;16.19,-1.55,;16.16,-.01,;17.47,.8,;18.83,.06,;20.14,.86,;20.1,2.4,;21.42,3.2,;18.75,3.14,;18.86,-1.49,;17.55,-2.29,)|
Show InChI InChI=1S/C30H40N2O4/c1-2-3-4-5-6-17-31-30(35)32-18-19-36-28-21-26(15-16-27(28)32)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20-29(33)34/h11-16,21-23H,2-10,17-20H2,1H3,(H,31,35)(H,33,34)/t22-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020050
PNG
(CHEMBL3287875)
Show SMILES CCc1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:30.34,wD:27.30,(.52,-9.03,;2.06,-9.03,;2.83,-7.69,;2.06,-6.36,;2.83,-5.03,;4.37,-5.03,;5.14,-6.36,;4.37,-7.69,;5.14,-9.03,;6.68,-9.03,;7.45,-7.69,;7.45,-10.36,;6.68,-11.7,;7.45,-13.03,;8.99,-13.03,;9.76,-11.7,;11.3,-11.7,;12.07,-10.36,;11.3,-9.03,;9.76,-9.03,;8.99,-10.36,;13.61,-10.36,;14.38,-11.7,;15.92,-11.7,;16.69,-10.36,;15.92,-9.03,;14.38,-9.03,;18.23,-10.36,;19,-11.7,;20.54,-11.7,;21.31,-10.36,;22.85,-10.36,;23.62,-11.7,;25.16,-11.7,;22.85,-13.03,;20.54,-9.03,;19,-9.03,)|
Show InChI InChI=1S/C31H34N2O4/c1-2-22-5-3-4-6-27(22)32-31(36)33-17-18-37-29-20-26(15-16-28(29)33)25-13-11-24(12-14-25)23-9-7-21(8-10-23)19-30(34)35/h3-6,11-16,20-21,23H,2,7-10,17-19H2,1H3,(H,32,36)(H,34,35)/t21-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020047
PNG
(CHEMBL3287864)
Show SMILES CC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020051
PNG
(CHEMBL3287874)
Show SMILES CCOc1ccc(NC(=O)N2CCOc3cc(ccc23)-c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)cc1 |r,wU:29.32,wD:26.28,(-1.18,-9.52,;.15,-10.29,;1.49,-9.52,;2.82,-10.29,;2.82,-11.83,;4.16,-12.6,;5.49,-11.83,;6.82,-12.6,;8.16,-11.83,;8.16,-10.29,;9.49,-12.6,;9.49,-14.14,;10.82,-14.91,;12.16,-14.14,;12.16,-12.6,;13.49,-11.83,;13.49,-10.29,;12.16,-9.52,;10.82,-10.29,;10.82,-11.83,;14.82,-9.52,;16.16,-10.29,;17.49,-9.52,;17.49,-7.98,;16.16,-7.21,;14.82,-7.98,;18.83,-7.21,;20.16,-7.98,;21.49,-7.21,;21.49,-5.67,;22.83,-4.9,;24.16,-5.67,;25.49,-4.9,;24.16,-7.21,;20.16,-4.9,;18.83,-5.67,;5.49,-10.29,;4.16,-9.52,)|
Show InChI InChI=1S/C31H34N2O5/c1-2-37-27-14-12-26(13-15-27)32-31(36)33-17-18-38-29-20-25(11-16-28(29)33)24-9-7-23(8-10-24)22-5-3-21(4-6-22)19-30(34)35/h7-16,20-22H,2-6,17-19H2,1H3,(H,32,36)(H,34,35)/t21-,22-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020046
PNG
(CHEMBL3287878)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccc(F)cc1C(F)(F)F |r,wU:4.3,wD:7.10,(21.59,-12.75,;22.36,-11.41,;23.9,-11.41,;21.59,-10.08,;20.05,-10.08,;19.28,-11.41,;17.74,-11.41,;16.97,-10.08,;17.74,-8.74,;19.28,-8.74,;15.43,-10.08,;14.66,-11.41,;13.12,-11.41,;12.35,-10.08,;13.12,-8.74,;14.66,-8.74,;10.81,-10.08,;10.04,-8.74,;8.5,-8.74,;7.73,-10.08,;6.19,-10.08,;5.42,-11.41,;6.19,-12.75,;7.73,-12.75,;8.5,-11.41,;10.04,-11.41,;5.42,-8.74,;6.19,-7.41,;3.88,-8.74,;3.11,-7.41,;3.88,-6.08,;3.11,-4.74,;1.57,-4.74,;.8,-3.41,;.8,-6.08,;1.57,-7.41,;.8,-8.74,;-.62,-8.96,;1.42,-10.14,;.03,-10.08,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020052
PNG
(CHEMBL3287882)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NCCCCc1ccccc1 |r,wU:7.10,wD:4.3,(22.51,3.03,;21.2,2.23,;19.85,2.96,;21.24,.69,;19.92,-.12,;18.57,.63,;17.25,-.18,;17.29,-1.72,;18.64,-2.46,;19.96,-1.66,;15.98,-2.52,;14.63,-1.78,;13.31,-2.58,;13.35,-4.12,;14.7,-4.86,;16.01,-4.06,;12.03,-4.92,;12.07,-6.46,;10.76,-7.26,;9.4,-6.52,;8.09,-7.32,;6.74,-6.58,;6.7,-5.04,;8.02,-4.24,;9.37,-4.98,;10.68,-4.18,;8.13,-8.86,;9.47,-9.6,;6.81,-9.66,;6.84,-11.2,;5.53,-12,;5.58,-13.53,;4.27,-14.34,;4.31,-15.87,;3,-16.68,;3.05,-18.22,;4.4,-18.95,;5.72,-18.13,;5.67,-16.6,)|
Show InChI InChI=1S/C33H38N2O4/c36-32(37)22-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-18-30-31(23-29)39-21-20-35(30)33(38)34-19-5-4-8-24-6-2-1-3-7-24/h1-3,6-7,13-18,23,25-26H,4-5,8-12,19-22H2,(H,34,38)(H,36,37)/t25-,26-
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1 |r,wU:4.3,wD:7.10,(19.62,-39.47,;18.85,-40.8,;17.31,-40.79,;19.62,-42.14,;21.16,-42.14,;21.93,-40.81,;23.47,-40.82,;24.23,-42.16,;23.46,-43.49,;21.93,-43.48,;25.77,-42.17,;26.55,-40.84,;28.08,-40.85,;28.84,-42.19,;30.38,-42.2,;31.16,-40.87,;30.4,-39.53,;32.71,-40.88,;33.18,-39.41,;34.72,-39.41,;35.19,-40.87,;36.52,-41.64,;37.85,-40.86,;37.84,-39.33,;39.16,-38.55,;40.51,-39.31,;41.84,-38.53,;40.52,-40.85,;41.85,-41.61,;39.19,-41.63,;33.95,-41.78,;28.07,-43.51,;26.54,-43.51,)|
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50009391
PNG
(CHEMBL3233872)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2n(ccc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(65.24,-4.33,;65.41,-2.8,;66.81,-2.18,;64.16,-1.9,;62.75,-2.52,;61.51,-1.61,;60.09,-2.24,;59.94,-3.76,;61.19,-4.67,;62.59,-4.05,;58.53,-4.39,;58.37,-5.92,;56.96,-6.55,;55.72,-5.64,;55.88,-4.12,;57.28,-3.49,;54.31,-6.26,;53.07,-5.35,;51.66,-5.98,;51.5,-7.51,;50.25,-8.42,;50.73,-9.89,;52.28,-9.89,;52.75,-8.42,;54.15,-7.79,;48.79,-7.95,;48.46,-6.44,;47.64,-8.98,;46.18,-8.51,;45.86,-7,;44.4,-6.53,;43.25,-7.56,;43.58,-9.07,;45.04,-9.54,)|
Show InChI InChI=1S/C29H28N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020050
PNG
(CHEMBL3287875)
Show SMILES CCc1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:30.34,wD:27.30,(.52,-9.03,;2.06,-9.03,;2.83,-7.69,;2.06,-6.36,;2.83,-5.03,;4.37,-5.03,;5.14,-6.36,;4.37,-7.69,;5.14,-9.03,;6.68,-9.03,;7.45,-7.69,;7.45,-10.36,;6.68,-11.7,;7.45,-13.03,;8.99,-13.03,;9.76,-11.7,;11.3,-11.7,;12.07,-10.36,;11.3,-9.03,;9.76,-9.03,;8.99,-10.36,;13.61,-10.36,;14.38,-11.7,;15.92,-11.7,;16.69,-10.36,;15.92,-9.03,;14.38,-9.03,;18.23,-10.36,;19,-11.7,;20.54,-11.7,;21.31,-10.36,;22.85,-10.36,;23.62,-11.7,;25.16,-11.7,;22.85,-13.03,;20.54,-9.03,;19,-9.03,)|
Show InChI InChI=1S/C31H34N2O4/c1-2-22-5-3-4-6-27(22)32-31(36)33-17-18-37-29-20-26(15-16-28(29)33)25-13-11-24(12-14-25)23-9-7-21(8-10-23)19-30(34)35/h3-6,11-16,20-21,23H,2,7-10,17-19H2,1H3,(H,32,36)(H,34,35)/t21-,23-
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50009432
PNG
(CHEMBL3233884)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(49.67,-49.46,;49.66,-47.92,;50.99,-47.14,;48.32,-47.16,;46.99,-47.94,;45.65,-47.18,;44.32,-47.96,;44.34,-49.5,;45.68,-50.26,;47,-49.48,;43.01,-50.28,;43.03,-51.82,;41.7,-52.6,;40.36,-51.84,;40.34,-50.31,;41.66,-49.52,;39.03,-52.62,;37.69,-51.86,;36.36,-52.63,;36.39,-54.19,;35.07,-54.96,;35.08,-56.5,;36.42,-57.26,;37.75,-56.48,;37.73,-54.94,;39.05,-54.15,;33.73,-54.2,;33.72,-52.66,;32.4,-54.98,;31.06,-54.22,;31.05,-52.69,;29.71,-51.93,;28.38,-52.71,;28.4,-54.26,;29.74,-55.01,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020054
PNG
(CHEMBL3287890)
Show SMILES OC(=O)C[C@H]1CC[C@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,4.3,(19.8,-5.61,;18.48,-6.41,;17.13,-5.67,;18.52,-7.95,;17.21,-8.75,;17.24,-10.29,;15.93,-11.08,;14.58,-10.34,;14.54,-8.8,;15.86,-8.01,;13.26,-11.14,;11.91,-10.4,;10.6,-11.2,;10.64,-12.74,;11.99,-13.48,;13.3,-12.68,;9.32,-13.54,;9.36,-15.08,;8.05,-15.88,;6.7,-15.14,;5.38,-15.94,;4.03,-15.2,;3.99,-13.66,;5.31,-12.86,;6.66,-13.6,;7.97,-12.8,;5.42,-17.48,;6.76,-18.21,;4.1,-18.28,;4.14,-19.82,;2.82,-20.61,;2.86,-22.15,;4.21,-22.89,;5.53,-22.08,;5.49,-20.55,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21+
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020053
PNG
(CHEMBL3287867)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:27.30,wD:30.34,(2.93,-11.98,;4.47,-11.98,;5.24,-10.65,;4.47,-9.32,;5.24,-7.98,;4.47,-6.65,;5.24,-5.31,;2.93,-6.65,;2.16,-5.31,;.62,-5.31,;-.15,-3.98,;.62,-2.65,;2.16,-2.65,;2.93,-3.98,;6.78,-7.98,;7.55,-6.65,;9.09,-6.65,;9.86,-7.98,;9.09,-9.32,;7.55,-9.32,;6.78,-10.65,;11.4,-7.98,;12.17,-9.32,;13.71,-9.32,;14.48,-7.98,;13.71,-6.65,;12.17,-6.65,;16.02,-7.98,;16.79,-6.65,;18.33,-6.65,;19.1,-7.98,;20.64,-7.98,;21.41,-9.32,;22.95,-9.32,;20.64,-10.65,;18.33,-9.32,;16.79,-9.32,)|
Show InChI InChI=1S/C31H34N2O4/c1-2-27-20-33(31(36)32-26-6-4-3-5-7-26)28-17-16-25(19-29(28)37-27)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-30(34)35/h3-7,12-17,19,21-22,27H,2,8-11,18,20H2,1H3,(H,32,36)(H,34,35)/t21-,22-,27?
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020055
PNG
(CHEMBL3287896)
Show SMILES CCc1ccccc1NC(=O)N1CC(C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,(4.09,-13.01,;4.12,-14.54,;5.46,-15.28,;5.5,-16.82,;6.85,-17.56,;8.16,-16.75,;8.12,-15.21,;6.78,-14.49,;6.74,-12.95,;8.06,-12.14,;9.41,-12.88,;8.02,-10.6,;6.67,-9.87,;6.63,-8.33,;5.28,-7.59,;7.95,-7.52,;9.3,-8.27,;10.62,-7.46,;11.97,-8.21,;12,-9.75,;10.69,-10.54,;9.34,-9.81,;13.28,-7.4,;14.63,-8.15,;15.94,-7.34,;15.91,-5.8,;14.56,-5.07,;13.24,-5.86,;17.22,-5.01,;17.18,-3.47,;18.5,-2.66,;19.85,-3.41,;21.17,-2.6,;22.52,-3.34,;23.82,-2.53,;22.55,-4.87,;19.89,-4.95,;18.58,-5.74,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21?,22-,24-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020054
PNG
(CHEMBL3287890)
Show SMILES OC(=O)C[C@H]1CC[C@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,4.3,(19.8,-5.61,;18.48,-6.41,;17.13,-5.67,;18.52,-7.95,;17.21,-8.75,;17.24,-10.29,;15.93,-11.08,;14.58,-10.34,;14.54,-8.8,;15.86,-8.01,;13.26,-11.14,;11.91,-10.4,;10.6,-11.2,;10.64,-12.74,;11.99,-13.48,;13.3,-12.68,;9.32,-13.54,;9.36,-15.08,;8.05,-15.88,;6.7,-15.14,;5.38,-15.94,;4.03,-15.2,;3.99,-13.66,;5.31,-12.86,;6.66,-13.6,;7.97,-12.8,;5.42,-17.48,;6.76,-18.21,;4.1,-18.28,;4.14,-19.82,;2.82,-20.61,;2.86,-22.15,;4.21,-22.89,;5.53,-22.08,;5.49,-20.55,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020056
PNG
(CHEMBL3287897)
Show SMILES CCc1ccccc1NC(=O)N1C[C@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,13.14,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.58,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50009432
PNG
(CHEMBL3233884)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(49.67,-49.46,;49.66,-47.92,;50.99,-47.14,;48.32,-47.16,;46.99,-47.94,;45.65,-47.18,;44.32,-47.96,;44.34,-49.5,;45.68,-50.26,;47,-49.48,;43.01,-50.28,;43.03,-51.82,;41.7,-52.6,;40.36,-51.84,;40.34,-50.31,;41.66,-49.52,;39.03,-52.62,;37.69,-51.86,;36.36,-52.63,;36.39,-54.19,;35.07,-54.96,;35.08,-56.5,;36.42,-57.26,;37.75,-56.48,;37.73,-54.94,;39.05,-54.15,;33.73,-54.2,;33.72,-52.66,;32.4,-54.98,;31.06,-54.22,;31.05,-52.69,;29.71,-51.93,;28.38,-52.71,;28.4,-54.26,;29.74,-55.01,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020085
PNG
(CHEMBL3287877)
Show SMILES CC(C)c1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,(4.62,-16.39,;4.66,-17.93,;3.34,-18.73,;6.01,-18.67,;6.04,-20.21,;7.39,-20.95,;8.71,-20.15,;8.68,-18.61,;7.32,-17.87,;7.29,-16.34,;8.61,-15.53,;9.95,-16.27,;8.57,-13.99,;7.22,-13.25,;7.18,-11.71,;8.5,-10.91,;9.85,-11.65,;11.16,-10.85,;12.52,-11.59,;12.55,-13.13,;11.24,-13.93,;9.88,-13.19,;13.83,-10.79,;13.79,-9.25,;15.11,-8.45,;16.46,-9.19,;16.5,-10.73,;15.18,-11.53,;17.78,-8.39,;17.74,-6.85,;19.06,-6.05,;20.41,-6.79,;21.72,-5.99,;21.69,-4.45,;23,-3.65,;20.33,-3.7,;20.44,-8.33,;19.13,-9.13,)|
Show InChI InChI=1S/C32H36N2O4/c1-21(2)27-5-3-4-6-28(27)33-32(37)34-17-18-38-30-20-26(15-16-29(30)34)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-31(35)36/h3-6,11-16,20-23H,7-10,17-19H2,1-2H3,(H,33,37)(H,35,36)/t22-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020051
PNG
(CHEMBL3287874)
Show SMILES CCOc1ccc(NC(=O)N2CCOc3cc(ccc23)-c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)cc1 |r,wU:29.32,wD:26.28,(-1.18,-9.52,;.15,-10.29,;1.49,-9.52,;2.82,-10.29,;2.82,-11.83,;4.16,-12.6,;5.49,-11.83,;6.82,-12.6,;8.16,-11.83,;8.16,-10.29,;9.49,-12.6,;9.49,-14.14,;10.82,-14.91,;12.16,-14.14,;12.16,-12.6,;13.49,-11.83,;13.49,-10.29,;12.16,-9.52,;10.82,-10.29,;10.82,-11.83,;14.82,-9.52,;16.16,-10.29,;17.49,-9.52,;17.49,-7.98,;16.16,-7.21,;14.82,-7.98,;18.83,-7.21,;20.16,-7.98,;21.49,-7.21,;21.49,-5.67,;22.83,-4.9,;24.16,-5.67,;25.49,-4.9,;24.16,-7.21,;20.16,-4.9,;18.83,-5.67,;5.49,-10.29,;4.16,-9.52,)|
Show InChI InChI=1S/C31H34N2O5/c1-2-37-27-14-12-26(13-15-27)32-31(36)33-17-18-38-29-20-25(11-16-28(29)33)24-9-7-23(8-10-24)22-5-3-21(4-6-22)19-30(34)35/h7-16,20-22H,2-6,17-19H2,1H3,(H,32,36)(H,34,35)/t21-,22-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020056
PNG
(CHEMBL3287897)
Show SMILES CCc1ccccc1NC(=O)N1C[C@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,13.14,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.58,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020067
PNG
(CHEMBL3287892)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC2(CC2)C(O)=O)nc1
Show InChI InChI=1S/C27H27N3O5/c1-2-21-16-30(26(33)29-20-6-4-3-5-7-20)22-10-8-18(14-23(22)35-21)19-9-11-24(28-15-19)34-17-27(12-13-27)25(31)32/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,29,33)(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020047
PNG
(CHEMBL3287864)
Show SMILES CC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020052
PNG
(CHEMBL3287882)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NCCCCc1ccccc1 |r,wU:7.10,wD:4.3,(22.51,3.03,;21.2,2.23,;19.85,2.96,;21.24,.69,;19.92,-.12,;18.57,.63,;17.25,-.18,;17.29,-1.72,;18.64,-2.46,;19.96,-1.66,;15.98,-2.52,;14.63,-1.78,;13.31,-2.58,;13.35,-4.12,;14.7,-4.86,;16.01,-4.06,;12.03,-4.92,;12.07,-6.46,;10.76,-7.26,;9.4,-6.52,;8.09,-7.32,;6.74,-6.58,;6.7,-5.04,;8.02,-4.24,;9.37,-4.98,;10.68,-4.18,;8.13,-8.86,;9.47,-9.6,;6.81,-9.66,;6.84,-11.2,;5.53,-12,;5.58,-13.53,;4.27,-14.34,;4.31,-15.87,;3,-16.68,;3.05,-18.22,;4.4,-18.95,;5.72,-18.13,;5.67,-16.6,)|
Show InChI InChI=1S/C33H38N2O4/c36-32(37)22-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-18-30-31(23-29)39-21-20-35(30)33(38)34-19-5-4-8-24-6-2-1-3-7-24/h1-3,6-7,13-18,23,25-26H,4-5,8-12,19-22H2,(H,34,38)(H,36,37)/t25-,26-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020055
PNG
(CHEMBL3287896)
Show SMILES CCc1ccccc1NC(=O)N1CC(C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,(4.09,-13.01,;4.12,-14.54,;5.46,-15.28,;5.5,-16.82,;6.85,-17.56,;8.16,-16.75,;8.12,-15.21,;6.78,-14.49,;6.74,-12.95,;8.06,-12.14,;9.41,-12.88,;8.02,-10.6,;6.67,-9.87,;6.63,-8.33,;5.28,-7.59,;7.95,-7.52,;9.3,-8.27,;10.62,-7.46,;11.97,-8.21,;12,-9.75,;10.69,-10.54,;9.34,-9.81,;13.28,-7.4,;14.63,-8.15,;15.94,-7.34,;15.91,-5.8,;14.56,-5.07,;13.24,-5.86,;17.22,-5.01,;17.18,-3.47,;18.5,-2.66,;19.85,-3.41,;21.17,-2.6,;22.52,-3.34,;23.82,-2.53,;22.55,-4.87,;19.89,-4.95,;18.58,-5.74,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21?,22-,24-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020053
PNG
(CHEMBL3287867)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:27.30,wD:30.34,(2.93,-11.98,;4.47,-11.98,;5.24,-10.65,;4.47,-9.32,;5.24,-7.98,;4.47,-6.65,;5.24,-5.31,;2.93,-6.65,;2.16,-5.31,;.62,-5.31,;-.15,-3.98,;.62,-2.65,;2.16,-2.65,;2.93,-3.98,;6.78,-7.98,;7.55,-6.65,;9.09,-6.65,;9.86,-7.98,;9.09,-9.32,;7.55,-9.32,;6.78,-10.65,;11.4,-7.98,;12.17,-9.32,;13.71,-9.32,;14.48,-7.98,;13.71,-6.65,;12.17,-6.65,;16.02,-7.98,;16.79,-6.65,;18.33,-6.65,;19.1,-7.98,;20.64,-7.98,;21.41,-9.32,;22.95,-9.32,;20.64,-10.65,;18.33,-9.32,;16.79,-9.32,)|
Show InChI InChI=1S/C31H34N2O4/c1-2-27-20-33(31(36)32-26-6-4-3-5-7-26)28-17-16-25(19-29(28)37-27)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-30(34)35/h3-7,12-17,19,21-22,27H,2,8-11,18,20H2,1H3,(H,32,36)(H,34,35)/t21-,22-,27?
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020062
PNG
(CHEMBL3287893)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC2(CCC2)C(O)=O)nc1
Show InChI InChI=1S/C28H29N3O5/c1-2-22-17-31(27(34)30-21-7-4-3-5-8-21)23-11-9-19(15-24(23)36-22)20-10-12-25(29-16-20)35-18-28(26(32)33)13-6-14-28/h3-5,7-12,15-16,22H,2,6,13-14,17-18H2,1H3,(H,30,34)(H,32,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020070
PNG
(CHEMBL3287881)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NCc1ccccc1 |r,wU:7.10,wD:4.3,(20.88,.99,;19.56,.19,;18.21,.93,;19.6,-1.36,;18.29,-2.16,;16.93,-1.42,;15.62,-2.22,;15.66,-3.76,;17.01,-4.5,;18.32,-3.7,;14.34,-4.56,;12.99,-3.82,;11.68,-4.62,;11.71,-6.16,;13.06,-6.9,;14.38,-6.1,;10.4,-6.96,;10.44,-8.5,;9.12,-9.3,;7.77,-8.56,;6.46,-9.36,;5.1,-8.62,;5.07,-7.08,;6.38,-6.28,;7.73,-7.02,;9.05,-6.22,;6.49,-10.9,;7.84,-11.63,;5.18,-11.7,;5.21,-13.23,;3.9,-14.03,;2.55,-13.29,;1.24,-14.09,;1.28,-15.63,;2.63,-16.36,;3.94,-15.56,)|
Show InChI InChI=1S/C30H32N2O4/c33-29(34)18-21-6-8-23(9-7-21)24-10-12-25(13-11-24)26-14-15-27-28(19-26)36-17-16-32(27)30(35)31-20-22-4-2-1-3-5-22/h1-5,10-15,19,21,23H,6-9,16-18,20H2,(H,31,35)(H,33,34)/t21-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020069
PNG
(CHEMBL3287869)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Cc1ccccc1 |r,wU:7.10,wD:4.3,(22.61,-2.81,;21.3,-3.62,;21.35,-5.16,;19.94,-2.9,;18.64,-3.71,;17.28,-2.99,;15.97,-3.81,;16.02,-5.34,;17.38,-6.07,;18.69,-5.25,;14.72,-6.16,;13.35,-5.43,;12.05,-6.24,;12.1,-7.78,;13.46,-8.51,;14.76,-7.7,;10.79,-8.6,;10.85,-10.14,;9.54,-10.95,;8.18,-10.23,;6.86,-11.05,;5.5,-10.31,;5.46,-8.76,;6.78,-7.95,;8.13,-8.69,;9.44,-7.87,;6.91,-12.58,;8.26,-13.31,;5.6,-13.39,;5.65,-14.92,;4.34,-15.71,;4.39,-17.25,;5.74,-17.98,;7.05,-17.16,;6.99,-15.63,)|
Show InChI InChI=1S/C30H31NO4/c32-29(18-21-4-2-1-3-5-21)31-16-17-35-28-20-26(14-15-27(28)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-30(33)34/h1-5,10-15,20,22-23H,6-9,16-19H2,(H,33,34)/t22-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020085
PNG
(CHEMBL3287877)
Show SMILES CC(C)c1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,wD:31.35,(4.62,-16.39,;4.66,-17.93,;3.34,-18.73,;6.01,-18.67,;6.04,-20.21,;7.39,-20.95,;8.71,-20.15,;8.68,-18.61,;7.32,-17.87,;7.29,-16.34,;8.61,-15.53,;9.95,-16.27,;8.57,-13.99,;7.22,-13.25,;7.18,-11.71,;8.5,-10.91,;9.85,-11.65,;11.16,-10.85,;12.52,-11.59,;12.55,-13.13,;11.24,-13.93,;9.88,-13.19,;13.83,-10.79,;13.79,-9.25,;15.11,-8.45,;16.46,-9.19,;16.5,-10.73,;15.18,-11.53,;17.78,-8.39,;17.74,-6.85,;19.06,-6.05,;20.41,-6.79,;21.72,-5.99,;21.69,-4.45,;23,-3.65,;20.33,-3.7,;20.44,-8.33,;19.13,-9.13,)|
Show InChI InChI=1S/C32H36N2O4/c1-21(2)27-5-3-4-6-28(27)33-32(37)34-17-18-38-30-20-26(15-16-29(30)34)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-31(35)36/h3-6,11-16,20-23H,7-10,17-19H2,1-2H3,(H,33,37)(H,35,36)/t22-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020058
PNG
(CHEMBL3287883)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NC1CCCCC1 |r,wU:7.10,wD:4.3,(22.51,3.03,;21.2,2.23,;19.84,2.96,;21.23,.69,;19.92,-.12,;18.57,.63,;17.25,-.18,;17.29,-1.72,;18.64,-2.46,;19.95,-1.66,;15.97,-2.52,;14.62,-1.78,;13.31,-2.58,;13.35,-4.12,;14.7,-4.86,;16.01,-4.06,;12.03,-4.92,;12.07,-6.46,;10.75,-7.26,;9.4,-6.52,;8.09,-7.32,;6.74,-6.58,;6.7,-5.04,;8.01,-4.24,;9.37,-4.98,;10.68,-4.18,;8.12,-8.86,;9.47,-9.6,;6.81,-9.66,;6.84,-11.2,;5.54,-11.99,;5.56,-13.52,;6.91,-14.26,;8.22,-13.47,;8.19,-11.93,)|
Show InChI InChI=1S/C29H36N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h10-15,19-21,25H,1-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020057
PNG
(CHEMBL3287868)
Show SMILES CCCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:31.35,wD:28.31,(21.83,-1.51,;21.06,-2.85,;19.52,-2.85,;18.75,-4.18,;19.52,-5.51,;18.75,-6.85,;19.52,-8.18,;18.75,-9.51,;21.06,-8.18,;21.83,-9.51,;23.37,-9.51,;24.14,-10.85,;23.37,-12.18,;21.83,-12.18,;21.06,-10.85,;17.21,-6.85,;16.44,-8.18,;14.9,-8.18,;14.13,-6.85,;14.9,-5.51,;16.44,-5.51,;17.21,-4.18,;12.59,-6.85,;11.82,-5.51,;10.28,-5.51,;9.51,-6.85,;10.28,-8.18,;11.82,-8.18,;7.97,-6.85,;7.2,-5.51,;5.66,-5.51,;4.89,-6.85,;3.35,-6.85,;2.58,-5.51,;1.04,-5.51,;3.35,-4.18,;5.66,-8.18,;7.2,-8.18,)|
Show InChI InChI=1S/C32H36N2O4/c1-2-6-28-21-34(32(37)33-27-7-4-3-5-8-27)29-18-17-26(20-30(29)38-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)19-31(35)36/h3-5,7-8,13-18,20,22-23,28H,2,6,9-12,19,21H2,1H3,(H,33,37)(H,35,36)/t22-,23-,28?
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020059
PNG
(CHEMBL3287887)
Show SMILES O=C(Nc1ccccc1)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](Cc2nnn[nH]2)CC1 |r,wU:25.28,wD:28.32,(8.34,-16.89,;6.99,-16.15,;5.67,-16.95,;5.71,-18.49,;4.39,-19.28,;4.43,-20.82,;5.78,-21.56,;7.1,-20.75,;7.05,-19.22,;6.95,-14.61,;5.6,-13.87,;5.56,-12.33,;6.88,-11.53,;8.23,-12.27,;9.55,-11.47,;10.9,-12.21,;10.93,-13.75,;9.62,-14.55,;8.27,-13.81,;12.21,-11.41,;13.56,-12.15,;14.87,-11.35,;14.84,-9.81,;13.49,-9.07,;12.17,-9.87,;16.15,-9.01,;16.11,-7.47,;17.43,-6.67,;18.78,-7.41,;20.1,-6.61,;21.45,-7.34,;22.83,-6.68,;23.88,-7.79,;23.15,-9.14,;21.64,-8.86,;18.82,-8.95,;17.51,-9.75,)|
Show InChI InChI=1S/C29H30N6O2/c36-29(30-25-4-2-1-3-5-25)35-16-17-37-27-19-24(14-15-26(27)35)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-28-31-33-34-32-28/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,36)(H,31,32,33,34)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020060
PNG
(CHEMBL3287885)
Show SMILES [H][C@@]1(CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1)C(C)C(O)=O |r,wU:4.7,1.0,(35.97,-15.33,;35.2,-16.67,;34.43,-15.33,;32.89,-15.33,;32.12,-16.67,;32.89,-18,;34.43,-18,;30.58,-16.67,;29.81,-18,;28.27,-18,;27.5,-16.67,;28.27,-15.33,;29.81,-15.33,;25.96,-16.67,;25.19,-15.33,;23.65,-15.33,;22.88,-16.67,;21.34,-16.67,;20.57,-18,;21.34,-19.34,;22.88,-19.34,;23.65,-18,;25.19,-18,;20.57,-15.33,;21.34,-14,;19.03,-15.33,;18.26,-14,;19.03,-12.67,;18.26,-11.33,;16.72,-11.33,;15.95,-12.67,;16.72,-14,;36.74,-16.67,;37.51,-18,;37.51,-15.33,;36.74,-14,;39.05,-15.33,)|
Show InChI InChI=1S/C30H32N2O4/c1-20(29(33)34)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(19-25)36-18-17-32(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,19-22H,7-10,17-18H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020061
PNG
(CHEMBL3287891)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OC[C@H]2C[C@@H]2C(O)=O)nc1 |r|
Show InChI InChI=1S/C27H27N3O5/c1-2-21-15-30(27(33)29-20-6-4-3-5-7-20)23-10-8-17(13-24(23)35-21)18-9-11-25(28-14-18)34-16-19-12-22(19)26(31)32/h3-11,13-14,19,21-22H,2,12,15-16H2,1H3,(H,29,33)(H,31,32)/t19-,21?,22+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020058
PNG
(CHEMBL3287883)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NC1CCCCC1 |r,wU:7.10,wD:4.3,(22.51,3.03,;21.2,2.23,;19.84,2.96,;21.23,.69,;19.92,-.12,;18.57,.63,;17.25,-.18,;17.29,-1.72,;18.64,-2.46,;19.95,-1.66,;15.97,-2.52,;14.62,-1.78,;13.31,-2.58,;13.35,-4.12,;14.7,-4.86,;16.01,-4.06,;12.03,-4.92,;12.07,-6.46,;10.75,-7.26,;9.4,-6.52,;8.09,-7.32,;6.74,-6.58,;6.7,-5.04,;8.01,-4.24,;9.37,-4.98,;10.68,-4.18,;8.12,-8.86,;9.47,-9.6,;6.81,-9.66,;6.84,-11.2,;5.54,-11.99,;5.56,-13.52,;6.91,-14.26,;8.22,-13.47,;8.19,-11.93,)|
Show InChI InChI=1S/C29H36N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h10-15,19-21,25H,1-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020062
PNG
(CHEMBL3287893)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC2(CCC2)C(O)=O)nc1
Show InChI InChI=1S/C28H29N3O5/c1-2-22-17-31(27(34)30-21-7-4-3-5-8-21)23-11-9-19(15-24(23)36-22)20-10-12-25(29-16-20)35-18-28(26(32)33)13-6-14-28/h3-5,7-12,15-16,22H,2,6,13-14,17-18H2,1H3,(H,30,34)(H,32,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020064
PNG
(CHEMBL3286412)
Show SMILES CC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:31.35,wD:28.31,(17.6,-1.43,;18.37,-2.77,;19.91,-2.77,;17.6,-4.1,;18.37,-5.44,;17.6,-6.77,;18.37,-8.1,;17.6,-9.44,;19.91,-8.1,;20.68,-9.44,;22.22,-9.44,;22.99,-10.77,;22.22,-12.1,;20.68,-12.1,;19.91,-10.77,;16.06,-6.77,;15.29,-8.1,;13.75,-8.1,;12.98,-6.77,;13.75,-5.44,;15.29,-5.44,;16.06,-4.1,;11.44,-6.77,;10.67,-5.44,;9.13,-5.44,;8.36,-6.77,;9.13,-8.1,;10.67,-8.1,;6.82,-6.77,;6.05,-5.44,;4.51,-5.44,;3.74,-6.77,;2.2,-6.77,;1.43,-5.44,;2.2,-4.1,;-.11,-5.44,;4.51,-8.1,;6.05,-8.1,)|
Show InChI InChI=1S/C32H36N2O4/c1-21(2)30-20-34(32(37)33-27-6-4-3-5-7-27)28-17-16-26(19-29(28)38-30)25-14-12-24(13-15-25)23-10-8-22(9-11-23)18-31(35)36/h3-7,12-17,19,21-23,30H,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t22-,23-,30?
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020063
PNG
(CHEMBL3287886)
Show SMILES ONC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:8.11,wD:5.4,(23.03,-4.59,;23.07,-6.13,;21.75,-6.93,;20.4,-6.19,;21.79,-8.47,;20.47,-9.27,;19.12,-8.52,;17.81,-9.32,;17.85,-10.86,;19.2,-11.6,;20.51,-10.8,;16.53,-11.66,;15.18,-10.92,;13.87,-11.72,;13.91,-13.26,;15.26,-14,;16.57,-13.2,;12.59,-14.06,;12.63,-15.6,;11.32,-16.4,;9.96,-15.66,;8.65,-16.46,;7.3,-15.72,;7.26,-14.18,;8.58,-13.38,;9.93,-14.12,;11.24,-13.32,;8.69,-18,;10.03,-18.73,;7.37,-18.8,;7.41,-20.34,;6.09,-21.13,;6.13,-22.67,;7.48,-23.41,;8.8,-22.6,;8.76,-21.07,)|
Show InChI InChI=1S/C29H31N3O4/c33-28(31-35)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)36-17-16-32(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21,35H,6-9,16-18H2,(H,30,34)(H,31,33)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020065
PNG
(CHEMBL3287895)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1cnc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1S/C26H28N4O5/c1-4-20-15-30(25(33)29-19-8-6-5-7-9-19)21-11-10-17(12-22(21)35-20)18-13-27-24(28-14-18)34-16-26(2,3)23(31)32/h5-14,20H,4,15-16H2,1-3H3,(H,29,33)(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020059
PNG
(CHEMBL3287887)
Show SMILES O=C(Nc1ccccc1)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](Cc2nnn[nH]2)CC1 |r,wU:25.28,wD:28.32,(8.34,-16.89,;6.99,-16.15,;5.67,-16.95,;5.71,-18.49,;4.39,-19.28,;4.43,-20.82,;5.78,-21.56,;7.1,-20.75,;7.05,-19.22,;6.95,-14.61,;5.6,-13.87,;5.56,-12.33,;6.88,-11.53,;8.23,-12.27,;9.55,-11.47,;10.9,-12.21,;10.93,-13.75,;9.62,-14.55,;8.27,-13.81,;12.21,-11.41,;13.56,-12.15,;14.87,-11.35,;14.84,-9.81,;13.49,-9.07,;12.17,-9.87,;16.15,-9.01,;16.11,-7.47,;17.43,-6.67,;18.78,-7.41,;20.1,-6.61,;21.45,-7.34,;22.83,-6.68,;23.88,-7.79,;23.15,-9.14,;21.64,-8.86,;18.82,-8.95,;17.51,-9.75,)|
Show InChI InChI=1S/C29H30N6O2/c36-29(30-25-4-2-1-3-5-25)35-16-17-37-27-19-24(14-15-26(27)35)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-28-31-33-34-32-28/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,36)(H,31,32,33,34)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020066
PNG
(CHEMBL3287866)
Show SMILES C[C@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,1.0,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020067
PNG
(CHEMBL3287892)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC2(CC2)C(O)=O)nc1
Show InChI InChI=1S/C27H27N3O5/c1-2-21-16-30(26(33)29-20-6-4-3-5-7-20)22-10-8-18(14-23(22)35-21)19-9-11-24(28-15-19)34-17-27(12-13-27)25(31)32/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,29,33)(H,31,32)
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n/an/a 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020057
PNG
(CHEMBL3287868)
Show SMILES CCCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:31.35,wD:28.31,(21.83,-1.51,;21.06,-2.85,;19.52,-2.85,;18.75,-4.18,;19.52,-5.51,;18.75,-6.85,;19.52,-8.18,;18.75,-9.51,;21.06,-8.18,;21.83,-9.51,;23.37,-9.51,;24.14,-10.85,;23.37,-12.18,;21.83,-12.18,;21.06,-10.85,;17.21,-6.85,;16.44,-8.18,;14.9,-8.18,;14.13,-6.85,;14.9,-5.51,;16.44,-5.51,;17.21,-4.18,;12.59,-6.85,;11.82,-5.51,;10.28,-5.51,;9.51,-6.85,;10.28,-8.18,;11.82,-8.18,;7.97,-6.85,;7.2,-5.51,;5.66,-5.51,;4.89,-6.85,;3.35,-6.85,;2.58,-5.51,;1.04,-5.51,;3.35,-4.18,;5.66,-8.18,;7.2,-8.18,)|
Show InChI InChI=1S/C32H36N2O4/c1-2-6-28-21-34(32(37)33-27-7-4-3-5-8-27)29-18-17-26(20-30(29)38-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)19-31(35)36/h3-5,7-8,13-18,20,22-23,28H,2,6,9-12,19,21H2,1H3,(H,33,37)(H,35,36)/t22-,23-,28?
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1S/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020066
PNG
(CHEMBL3287866)
Show SMILES C[C@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,1.0,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020068
PNG
(CHEMBL3287861)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2n1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(22.48,-9.66,;20.94,-9.66,;20.17,-10.99,;20.17,-8.32,;18.63,-8.32,;17.86,-6.99,;16.32,-6.99,;15.55,-8.32,;16.32,-9.66,;17.86,-9.66,;14.01,-8.32,;13.24,-9.66,;11.7,-9.66,;10.93,-8.32,;11.7,-6.99,;13.24,-6.99,;9.39,-8.32,;8.62,-6.99,;7.08,-6.99,;6.31,-8.32,;4.77,-8.32,;4,-9.66,;4.77,-10.99,;6.31,-10.99,;7.08,-9.66,;8.62,-9.66,;4,-6.99,;4.77,-5.65,;2.46,-6.99,;1.69,-5.65,;.15,-5.65,;-.62,-4.32,;.15,-2.99,;1.69,-2.99,;2.46,-4.32,)|
Show InChI InChI=1S/C28H29N3O4/c32-26(33)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-14-15-25-27(30-24)35-17-16-31(25)28(34)29-23-4-2-1-3-5-23/h1-5,10-15,19-20H,6-9,16-18H2,(H,29,34)(H,32,33)/t19-,20-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020064
PNG
(CHEMBL3286412)
Show SMILES CC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:31.35,wD:28.31,(17.6,-1.43,;18.37,-2.77,;19.91,-2.77,;17.6,-4.1,;18.37,-5.44,;17.6,-6.77,;18.37,-8.1,;17.6,-9.44,;19.91,-8.1,;20.68,-9.44,;22.22,-9.44,;22.99,-10.77,;22.22,-12.1,;20.68,-12.1,;19.91,-10.77,;16.06,-6.77,;15.29,-8.1,;13.75,-8.1,;12.98,-6.77,;13.75,-5.44,;15.29,-5.44,;16.06,-4.1,;11.44,-6.77,;10.67,-5.44,;9.13,-5.44,;8.36,-6.77,;9.13,-8.1,;10.67,-8.1,;6.82,-6.77,;6.05,-5.44,;4.51,-5.44,;3.74,-6.77,;2.2,-6.77,;1.43,-5.44,;2.2,-4.1,;-.11,-5.44,;4.51,-8.1,;6.05,-8.1,)|
Show InChI InChI=1S/C32H36N2O4/c1-21(2)30-20-34(32(37)33-27-6-4-3-5-7-27)28-17-16-26(19-29(28)38-30)25-14-12-24(13-15-25)23-10-8-22(9-11-23)18-31(35)36/h3-7,12-17,19,21-23,30H,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t22-,23-,30?
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n/an/a 560n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020070
PNG
(CHEMBL3287881)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)NCc1ccccc1 |r,wU:7.10,wD:4.3,(20.88,.99,;19.56,.19,;18.21,.93,;19.6,-1.36,;18.29,-2.16,;16.93,-1.42,;15.62,-2.22,;15.66,-3.76,;17.01,-4.5,;18.32,-3.7,;14.34,-4.56,;12.99,-3.82,;11.68,-4.62,;11.71,-6.16,;13.06,-6.9,;14.38,-6.1,;10.4,-6.96,;10.44,-8.5,;9.12,-9.3,;7.77,-8.56,;6.46,-9.36,;5.1,-8.62,;5.07,-7.08,;6.38,-6.28,;7.73,-7.02,;9.05,-6.22,;6.49,-10.9,;7.84,-11.63,;5.18,-11.7,;5.21,-13.23,;3.9,-14.03,;2.55,-13.29,;1.24,-14.09,;1.28,-15.63,;2.63,-16.36,;3.94,-15.56,)|
Show InChI InChI=1S/C30H32N2O4/c33-29(34)18-21-6-8-23(9-7-21)24-10-12-25(13-11-24)26-14-15-27-28(19-26)36-17-16-32(27)30(35)31-20-22-4-2-1-3-5-22/h1-5,10-15,19,21,23H,6-9,16-18,20H2,(H,31,35)(H,33,34)/t21-,23-
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n/an/a 580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020069
PNG
(CHEMBL3287869)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Cc1ccccc1 |r,wU:7.10,wD:4.3,(22.61,-2.81,;21.3,-3.62,;21.35,-5.16,;19.94,-2.9,;18.64,-3.71,;17.28,-2.99,;15.97,-3.81,;16.02,-5.34,;17.38,-6.07,;18.69,-5.25,;14.72,-6.16,;13.35,-5.43,;12.05,-6.24,;12.1,-7.78,;13.46,-8.51,;14.76,-7.7,;10.79,-8.6,;10.85,-10.14,;9.54,-10.95,;8.18,-10.23,;6.86,-11.05,;5.5,-10.31,;5.46,-8.76,;6.78,-7.95,;8.13,-8.69,;9.44,-7.87,;6.91,-12.58,;8.26,-13.31,;5.6,-13.39,;5.65,-14.92,;4.34,-15.71,;4.39,-17.25,;5.74,-17.98,;7.05,-17.16,;6.99,-15.63,)|
Show InChI InChI=1S/C30H31NO4/c32-29(18-21-4-2-1-3-5-21)31-16-17-35-28-20-26(14-15-27(28)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-30(33)34/h1-5,10-15,20,22-23H,6-9,16-19H2,(H,33,34)/t22-,23-
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n/an/a 580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020072
PNG
(CHEMBL3287862)
Show SMILES CC1COc2cc(ccc2N1C(=O)Nc1ccccc1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,(.8,-5.69,;2.34,-5.69,;3.11,-7.02,;4.65,-7.02,;5.42,-5.69,;6.96,-5.69,;7.73,-4.36,;6.96,-3.02,;5.42,-3.02,;4.65,-4.36,;3.11,-4.36,;2.34,-3.02,;3.11,-1.69,;.8,-3.02,;.03,-1.69,;-1.51,-1.69,;-2.28,-.35,;-1.51,.98,;.03,.98,;.8,-.35,;9.27,-4.36,;10.04,-5.69,;11.58,-5.69,;12.35,-4.36,;11.58,-3.02,;10.04,-3.02,;13.89,-4.36,;14.66,-3.02,;16.2,-3.02,;16.97,-4.36,;18.51,-4.36,;19.28,-5.69,;18.51,-7.02,;20.82,-5.69,;16.2,-5.69,;14.66,-5.69,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-36-28-18-25(15-16-27(28)32(20)30(35)31-26-5-3-2-4-6-26)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020071
PNG
(CHEMBL3287889)
Show SMILES OC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C28H26N2O5/c31-26(22-7-4-8-23(22)27(32)33)19-11-9-18(10-12-19)20-13-14-24-25(17-20)35-16-15-30(24)28(34)29-21-5-2-1-3-6-21/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,29,34)(H,32,33)/t22-,23-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020065
PNG
(CHEMBL3287895)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1cnc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1S/C26H28N4O5/c1-4-20-15-30(25(33)29-19-8-6-5-7-9-19)21-11-10-17(12-22(21)35-20)18-13-27-24(28-14-18)34-16-26(2,3)23(31)32/h5-14,20H,4,15-16H2,1-3H3,(H,29,33)(H,31,32)
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n/an/a 640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020071
PNG
(CHEMBL3287889)
Show SMILES OC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C28H26N2O5/c31-26(22-7-4-8-23(22)27(32)33)19-11-9-18(10-12-19)20-13-14-24-25(17-20)35-16-15-30(24)28(34)29-21-5-2-1-3-6-21/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,29,34)(H,32,33)/t22-,23-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020061
PNG
(CHEMBL3287891)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OC[C@H]2C[C@@H]2C(O)=O)nc1 |r|
Show InChI InChI=1S/C27H27N3O5/c1-2-21-15-30(27(33)29-20-6-4-3-5-7-20)23-10-8-17(13-24(23)35-21)18-9-11-25(28-14-18)34-16-19-12-22(19)26(31)32/h3-11,13-14,19,21-22H,2,12,15-16H2,1H3,(H,29,33)(H,31,32)/t19-,21?,22+/m1/s1
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n/an/a 860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020063
PNG
(CHEMBL3287886)
Show SMILES ONC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:8.11,wD:5.4,(23.03,-4.59,;23.07,-6.13,;21.75,-6.93,;20.4,-6.19,;21.79,-8.47,;20.47,-9.27,;19.12,-8.52,;17.81,-9.32,;17.85,-10.86,;19.2,-11.6,;20.51,-10.8,;16.53,-11.66,;15.18,-10.92,;13.87,-11.72,;13.91,-13.26,;15.26,-14,;16.57,-13.2,;12.59,-14.06,;12.63,-15.6,;11.32,-16.4,;9.96,-15.66,;8.65,-16.46,;7.3,-15.72,;7.26,-14.18,;8.58,-13.38,;9.93,-14.12,;11.24,-13.32,;8.69,-18,;10.03,-18.73,;7.37,-18.8,;7.41,-20.34,;6.09,-21.13,;6.13,-22.67,;7.48,-23.41,;8.8,-22.6,;8.76,-21.07,)|
Show InChI InChI=1S/C29H31N3O4/c33-28(31-35)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)36-17-16-32(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21,35H,6-9,16-18H2,(H,30,34)(H,31,33)/t20-,21-
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n/an/a 920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020060
PNG
(CHEMBL3287885)
Show SMILES [H][C@@]1(CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1)C(C)C(O)=O |r,wU:4.7,1.0,(35.97,-15.33,;35.2,-16.67,;34.43,-15.33,;32.89,-15.33,;32.12,-16.67,;32.89,-18,;34.43,-18,;30.58,-16.67,;29.81,-18,;28.27,-18,;27.5,-16.67,;28.27,-15.33,;29.81,-15.33,;25.96,-16.67,;25.19,-15.33,;23.65,-15.33,;22.88,-16.67,;21.34,-16.67,;20.57,-18,;21.34,-19.34,;22.88,-19.34,;23.65,-18,;25.19,-18,;20.57,-15.33,;21.34,-14,;19.03,-15.33,;18.26,-14,;19.03,-12.67,;18.26,-11.33,;16.72,-11.33,;15.95,-12.67,;16.72,-14,;36.74,-16.67,;37.51,-18,;37.51,-15.33,;36.74,-14,;39.05,-15.33,)|
Show InChI InChI=1S/C30H32N2O4/c1-20(29(33)34)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(19-25)36-18-17-32(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,19-22H,7-10,17-18H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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n/an/a 950n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid IP receptor (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020073
PNG
(CHEMBL3287873)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1cc(ccc1F)C(F)(F)F |r,wU:4.3,wD:7.10,(1.78,-14.15,;3.12,-13.38,;3.12,-11.84,;4.45,-14.15,;5.78,-13.38,;5.78,-11.84,;7.12,-11.07,;8.45,-11.84,;8.45,-13.38,;7.12,-14.15,;9.79,-11.07,;9.79,-9.53,;11.12,-8.76,;12.45,-9.53,;12.45,-11.07,;11.12,-11.84,;13.79,-8.76,;15.12,-9.53,;16.45,-8.76,;16.45,-7.22,;17.79,-6.45,;17.79,-4.91,;16.45,-4.14,;15.12,-4.91,;15.12,-6.45,;13.79,-7.22,;19.12,-7.22,;19.12,-8.76,;20.46,-6.45,;21.79,-7.22,;21.79,-8.76,;23.12,-9.53,;24.46,-8.76,;24.46,-7.22,;23.12,-6.45,;23.12,-4.91,;23.12,-11.07,;21.85,-11.97,;24.3,-11.88,;23.12,-12.61,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-24-11-10-23(30(32,33)34)17-25(24)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020073
PNG
(CHEMBL3287873)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1cc(ccc1F)C(F)(F)F |r,wU:4.3,wD:7.10,(1.78,-14.15,;3.12,-13.38,;3.12,-11.84,;4.45,-14.15,;5.78,-13.38,;5.78,-11.84,;7.12,-11.07,;8.45,-11.84,;8.45,-13.38,;7.12,-14.15,;9.79,-11.07,;9.79,-9.53,;11.12,-8.76,;12.45,-9.53,;12.45,-11.07,;11.12,-11.84,;13.79,-8.76,;15.12,-9.53,;16.45,-8.76,;16.45,-7.22,;17.79,-6.45,;17.79,-4.91,;16.45,-4.14,;15.12,-4.91,;15.12,-6.45,;13.79,-7.22,;19.12,-7.22,;19.12,-8.76,;20.46,-6.45,;21.79,-7.22,;21.79,-8.76,;23.12,-9.53,;24.46,-8.76,;24.46,-7.22,;23.12,-6.45,;23.12,-4.91,;23.12,-11.07,;21.85,-11.97,;24.3,-11.88,;23.12,-12.61,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-24-11-10-23(30(32,33)34)17-25(24)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020068
PNG
(CHEMBL3287861)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2n1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(22.48,-9.66,;20.94,-9.66,;20.17,-10.99,;20.17,-8.32,;18.63,-8.32,;17.86,-6.99,;16.32,-6.99,;15.55,-8.32,;16.32,-9.66,;17.86,-9.66,;14.01,-8.32,;13.24,-9.66,;11.7,-9.66,;10.93,-8.32,;11.7,-6.99,;13.24,-6.99,;9.39,-8.32,;8.62,-6.99,;7.08,-6.99,;6.31,-8.32,;4.77,-8.32,;4,-9.66,;4.77,-10.99,;6.31,-10.99,;7.08,-9.66,;8.62,-9.66,;4,-6.99,;4.77,-5.65,;2.46,-6.99,;1.69,-5.65,;.15,-5.65,;-.62,-4.32,;.15,-2.99,;1.69,-2.99,;2.46,-4.32,)|
Show InChI InChI=1S/C28H29N3O4/c32-26(33)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24-14-15-25-27(30-24)35-17-16-31(25)28(34)29-23-4-2-1-3-5-23/h1-5,10-15,19-20H,6-9,16-18H2,(H,29,34)(H,32,33)/t19-,20-
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020077
PNG
(CHEMBL3288152)
Show SMILES OC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(cc1)-c1ccc2n(ccc2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C28H24N2O4/c31-26(23-7-4-8-24(23)27(32)33)19-11-9-18(10-12-19)20-13-14-25-21(17-20)15-16-30(25)28(34)29-22-5-2-1-3-6-22/h1-3,5-6,9-17,23-24H,4,7-8H2,(H,29,34)(H,32,33)/t23-,24-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50009391
PNG
(CHEMBL3233872)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2n(ccc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(65.24,-4.33,;65.41,-2.8,;66.81,-2.18,;64.16,-1.9,;62.75,-2.52,;61.51,-1.61,;60.09,-2.24,;59.94,-3.76,;61.19,-4.67,;62.59,-4.05,;58.53,-4.39,;58.37,-5.92,;56.96,-6.55,;55.72,-5.64,;55.88,-4.12,;57.28,-3.49,;54.31,-6.26,;53.07,-5.35,;51.66,-5.98,;51.5,-7.51,;50.25,-8.42,;50.73,-9.89,;52.28,-9.89,;52.75,-8.42,;54.15,-7.79,;48.79,-7.95,;48.46,-6.44,;47.64,-8.98,;46.18,-8.51,;45.86,-7,;44.4,-6.53,;43.25,-7.56,;43.58,-9.07,;45.04,-9.54,)|
Show InChI InChI=1S/C29H28N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020074
PNG
(CHEMBL3287888)
Show SMILES CS(=O)(=O)NC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:11.14,wD:8.7,(24.03,-4.14,;22.72,-4.94,;21.23,-5.33,;21.63,-3.84,;22.76,-6.48,;21.44,-7.28,;20.09,-6.54,;21.48,-8.82,;20.17,-9.62,;18.81,-8.88,;17.5,-9.67,;17.54,-11.21,;18.89,-11.95,;20.2,-11.15,;16.22,-12.01,;14.87,-11.27,;13.56,-12.07,;13.6,-13.61,;14.95,-14.35,;16.26,-13.55,;12.28,-14.41,;12.32,-15.95,;11.01,-16.75,;9.65,-16.01,;8.34,-16.81,;6.99,-16.07,;6.95,-14.53,;8.27,-13.73,;9.62,-14.47,;10.93,-13.67,;8.38,-18.35,;9.72,-19.08,;7.06,-19.15,;7.1,-20.69,;5.78,-21.48,;5.82,-23.02,;7.17,-23.76,;8.49,-22.95,;8.45,-21.42,)|
Show InChI InChI=1S/C30H33N3O5S/c1-39(36,37)32-29(34)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(20-25)38-18-17-33(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,20-22H,7-10,17-19H2,1H3,(H,31,35)(H,32,34)/t21-,22-
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n/an/a 3.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020072
PNG
(CHEMBL3287862)
Show SMILES CC1COc2cc(ccc2N1C(=O)Nc1ccccc1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,(.8,-5.69,;2.34,-5.69,;3.11,-7.02,;4.65,-7.02,;5.42,-5.69,;6.96,-5.69,;7.73,-4.36,;6.96,-3.02,;5.42,-3.02,;4.65,-4.36,;3.11,-4.36,;2.34,-3.02,;3.11,-1.69,;.8,-3.02,;.03,-1.69,;-1.51,-1.69,;-2.28,-.35,;-1.51,.98,;.03,.98,;.8,-.35,;9.27,-4.36,;10.04,-5.69,;11.58,-5.69,;12.35,-4.36,;11.58,-3.02,;10.04,-3.02,;13.89,-4.36,;14.66,-3.02,;16.2,-3.02,;16.97,-4.36,;18.51,-4.36,;19.28,-5.69,;18.51,-7.02,;20.82,-5.69,;16.2,-5.69,;14.66,-5.69,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-36-28-18-25(15-16-27(28)32(20)30(35)31-26-5-3-2-4-6-26)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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n/an/a 3.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020075
PNG
(CHEMBL3287870)
Show SMILES N[C@H](C(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1)c1ccccc1 |r,wU:20.22,1.0,wD:23.26,(6.93,-14.91,;6.88,-13.38,;8.19,-12.57,;9.54,-13.3,;8.14,-11.04,;6.78,-10.3,;6.74,-8.75,;8.06,-7.95,;9.41,-8.68,;10.72,-7.86,;12.07,-8.59,;12.13,-10.13,;10.82,-10.94,;9.45,-10.23,;13.38,-7.78,;13.33,-6.24,;14.63,-5.43,;15.99,-6.15,;16.04,-7.69,;14.74,-8.5,;17.3,-5.33,;17.25,-3.8,;18.55,-2.98,;19.91,-3.7,;21.22,-2.89,;22.58,-3.62,;23.88,-2.8,;22.63,-5.15,;19.96,-5.25,;18.65,-6.06,;5.53,-12.65,;5.5,-11.12,;4.15,-10.39,;2.84,-11.2,;2.89,-12.74,;4.24,-13.46,)|
Show InChI InChI=1S/C30H32N2O4/c31-29(24-4-2-1-3-5-24)30(35)32-16-17-36-27-19-25(14-15-26(27)32)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-28(33)34/h1-5,10-15,19-21,29H,6-9,16-18,31H2,(H,33,34)/t20-,21-,29-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CASP9 (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50020047
PNG
(CHEMBL3287864)
Show SMILES CC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20?,21-,22-
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n/an/a 5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020076
PNG
(CHEMBL3287880)
Show SMILES Nc1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:29.33,wD:26.29,(2.65,-29.35,;3.42,-28.02,;2.65,-26.68,;3.42,-25.35,;4.96,-25.35,;5.73,-26.68,;4.96,-28.02,;5.73,-29.35,;7.27,-29.35,;8.04,-28.02,;8.04,-30.68,;7.27,-32.02,;8.04,-33.35,;9.58,-33.35,;10.35,-32.02,;11.89,-32.02,;12.66,-30.68,;11.89,-29.35,;10.35,-29.35,;9.58,-30.68,;14.2,-30.68,;14.97,-32.02,;16.51,-32.02,;17.28,-30.68,;16.51,-29.35,;14.97,-29.35,;18.82,-30.68,;19.59,-32.02,;21.13,-32.02,;21.9,-30.68,;23.44,-30.68,;24.21,-32.02,;23.44,-33.35,;25.75,-32.02,;21.13,-29.35,;19.59,-29.35,)|
Show InChI InChI=1S/C29H31N3O4/c30-24-3-1-2-4-25(24)31-29(35)32-15-16-36-27-18-23(13-14-26(27)32)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(33)34/h1-4,9-14,18-20H,5-8,15-17,30H2,(H,31,35)(H,33,34)/t19-,20-
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n/an/a 5.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020076
PNG
(CHEMBL3287880)
Show SMILES Nc1ccccc1NC(=O)N1CCOc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:29.33,wD:26.29,(2.65,-29.35,;3.42,-28.02,;2.65,-26.68,;3.42,-25.35,;4.96,-25.35,;5.73,-26.68,;4.96,-28.02,;5.73,-29.35,;7.27,-29.35,;8.04,-28.02,;8.04,-30.68,;7.27,-32.02,;8.04,-33.35,;9.58,-33.35,;10.35,-32.02,;11.89,-32.02,;12.66,-30.68,;11.89,-29.35,;10.35,-29.35,;9.58,-30.68,;14.2,-30.68,;14.97,-32.02,;16.51,-32.02,;17.28,-30.68,;16.51,-29.35,;14.97,-29.35,;18.82,-30.68,;19.59,-32.02,;21.13,-32.02,;21.9,-30.68,;23.44,-30.68,;24.21,-32.02,;23.44,-33.35,;25.75,-32.02,;21.13,-29.35,;19.59,-29.35,)|
Show InChI InChI=1S/C29H31N3O4/c30-24-3-1-2-4-25(24)31-29(35)32-15-16-36-27-18-23(13-14-26(27)32)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(33)34/h1-4,9-14,18-20H,5-8,15-17,30H2,(H,31,35)(H,33,34)/t19-,20-
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n/an/a 6.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CASP8 (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020074
PNG
(CHEMBL3287888)
Show SMILES CS(=O)(=O)NC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:11.14,wD:8.7,(24.03,-4.14,;22.72,-4.94,;21.23,-5.33,;21.63,-3.84,;22.76,-6.48,;21.44,-7.28,;20.09,-6.54,;21.48,-8.82,;20.17,-9.62,;18.81,-8.88,;17.5,-9.67,;17.54,-11.21,;18.89,-11.95,;20.2,-11.15,;16.22,-12.01,;14.87,-11.27,;13.56,-12.07,;13.6,-13.61,;14.95,-14.35,;16.26,-13.55,;12.28,-14.41,;12.32,-15.95,;11.01,-16.75,;9.65,-16.01,;8.34,-16.81,;6.99,-16.07,;6.95,-14.53,;8.27,-13.73,;9.62,-14.47,;10.93,-13.67,;8.38,-18.35,;9.72,-19.08,;7.06,-19.15,;7.1,-20.69,;5.78,-21.48,;5.82,-23.02,;7.17,-23.76,;8.49,-22.95,;8.45,-21.42,)|
Show InChI InChI=1S/C30H33N3O5S/c1-39(36,37)32-29(34)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(20-25)38-18-17-33(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,20-22H,7-10,17-19H2,1H3,(H,31,35)(H,32,34)/t21-,22-
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n/an/a 7.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EGF receptor (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50020046
PNG
(CHEMBL3287878)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccc(F)cc1C(F)(F)F |r,wU:4.3,wD:7.10,(21.59,-12.75,;22.36,-11.41,;23.9,-11.41,;21.59,-10.08,;20.05,-10.08,;19.28,-11.41,;17.74,-11.41,;16.97,-10.08,;17.74,-8.74,;19.28,-8.74,;15.43,-10.08,;14.66,-11.41,;13.12,-11.41,;12.35,-10.08,;13.12,-8.74,;14.66,-8.74,;10.81,-10.08,;10.04,-8.74,;8.5,-8.74,;7.73,-10.08,;6.19,-10.08,;5.42,-11.41,;6.19,-12.75,;7.73,-12.75,;8.5,-11.41,;10.04,-11.41,;5.42,-8.74,;6.19,-7.41,;3.88,-8.74,;3.11,-7.41,;3.88,-6.08,;3.11,-4.74,;1.57,-4.74,;.8,-3.41,;.8,-6.08,;1.57,-7.41,;.8,-8.74,;-.62,-8.96,;1.42,-10.14,;.03,-10.08,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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n/an/a 9.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)


(Homo sapiens (Human))
BDBM50009432
PNG
(CHEMBL3233884)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(49.67,-49.46,;49.66,-47.92,;50.99,-47.14,;48.32,-47.16,;46.99,-47.94,;45.65,-47.18,;44.32,-47.96,;44.34,-49.5,;45.68,-50.26,;47,-49.48,;43.01,-50.28,;43.03,-51.82,;41.7,-52.6,;40.36,-51.84,;40.34,-50.31,;41.66,-49.52,;39.03,-52.62,;37.69,-51.86,;36.36,-52.63,;36.39,-54.19,;35.07,-54.96,;35.08,-56.5,;36.42,-57.26,;37.75,-56.48,;37.73,-54.94,;39.05,-54.15,;33.73,-54.2,;33.72,-52.66,;32.4,-54.98,;31.06,-54.22,;31.05,-52.69,;29.71,-51.93,;28.38,-52.71,;28.4,-54.26,;29.74,-55.01,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a 9.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020078
PNG
(CHEMBL3287858)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cccc2N(CCOc12)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(19.28,3.4,;17.95,2.63,;16.62,3.4,;17.95,1.09,;16.62,.32,;15.28,1.09,;13.95,.32,;13.95,-1.22,;15.28,-1.99,;16.62,-1.22,;12.62,-1.99,;12.62,-3.53,;11.28,-4.3,;9.95,-3.53,;9.95,-1.99,;11.28,-1.22,;8.62,-4.3,;7.28,-3.53,;5.95,-4.3,;5.95,-5.84,;7.28,-6.61,;7.28,-8.15,;8.62,-8.92,;9.95,-8.15,;9.95,-6.61,;8.62,-5.84,;5.95,-8.92,;4.61,-8.15,;5.95,-10.46,;4.61,-11.23,;4.61,-12.77,;3.28,-13.54,;1.95,-12.77,;1.95,-11.23,;3.28,-10.46,)|
Show InChI InChI=1S/C29H30N2O4/c32-27(33)19-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25-7-4-8-26-28(25)35-18-17-31(26)29(34)30-24-5-2-1-3-6-24/h1-8,13-16,20-21H,9-12,17-19H2,(H,30,34)(H,32,33)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020080
PNG
(CHEMBL3287860)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cnc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(24.29,-5.34,;22.75,-5.34,;21.98,-6.68,;21.98,-4.01,;20.44,-4.01,;19.67,-2.68,;18.13,-2.68,;17.36,-4.01,;18.13,-5.34,;19.67,-5.34,;15.82,-4.01,;15.05,-5.34,;13.51,-5.34,;12.74,-4.01,;13.51,-2.68,;15.05,-2.68,;11.2,-4.01,;10.43,-2.68,;8.89,-2.68,;8.12,-4.01,;6.58,-4.01,;5.81,-5.34,;6.58,-6.68,;8.12,-6.68,;8.89,-5.34,;10.43,-5.34,;5.81,-2.68,;6.58,-1.34,;4.27,-2.68,;3.5,-1.34,;1.96,-1.34,;1.19,-.01,;1.96,1.33,;3.5,1.33,;4.27,-.01,)|
Show InChI InChI=1S/C28H29N3O4/c32-26(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-17-25-27(29-18-23)31(14-15-35-25)28(34)30-24-4-2-1-3-5-24/h1-5,10-13,17-20H,6-9,14-16H2,(H,30,34)(H,32,33)/t19-,20-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020083
PNG
(CHEMBL3287872)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)c1nc2ccccc2o1 |r,wU:4.3,wD:7.10,(3.07,-6.86,;4.61,-6.86,;5.38,-5.53,;5.38,-8.2,;6.92,-8.2,;7.69,-6.86,;9.23,-6.86,;10,-8.2,;9.23,-9.53,;7.69,-9.53,;11.54,-8.2,;12.31,-6.86,;13.85,-6.86,;14.62,-8.2,;13.85,-9.53,;12.31,-9.53,;16.16,-8.2,;16.93,-9.53,;18.47,-9.53,;19.24,-8.2,;20.78,-8.2,;21.55,-6.86,;20.78,-5.53,;19.24,-5.53,;18.47,-6.86,;16.93,-6.86,;21.55,-9.53,;20.92,-10.94,;22.07,-11.97,;22.07,-13.51,;23.4,-14.28,;24.73,-13.51,;24.73,-11.97,;23.4,-11.2,;23.08,-9.69,)|
Show InChI InChI=1S/C29H28N2O4/c32-28(33)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-25-27(18-23)34-16-15-31(25)29-30-24-3-1-2-4-26(24)35-29/h1-4,9-14,18-20H,5-8,15-17H2,(H,32,33)/t19-,20-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020080
PNG
(CHEMBL3287860)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cnc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(24.29,-5.34,;22.75,-5.34,;21.98,-6.68,;21.98,-4.01,;20.44,-4.01,;19.67,-2.68,;18.13,-2.68,;17.36,-4.01,;18.13,-5.34,;19.67,-5.34,;15.82,-4.01,;15.05,-5.34,;13.51,-5.34,;12.74,-4.01,;13.51,-2.68,;15.05,-2.68,;11.2,-4.01,;10.43,-2.68,;8.89,-2.68,;8.12,-4.01,;6.58,-4.01,;5.81,-5.34,;6.58,-6.68,;8.12,-6.68,;8.89,-5.34,;10.43,-5.34,;5.81,-2.68,;6.58,-1.34,;4.27,-2.68,;3.5,-1.34,;1.96,-1.34,;1.19,-.01,;1.96,1.33,;3.5,1.33,;4.27,-.01,)|
Show InChI InChI=1S/C28H29N3O4/c32-26(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-17-25-27(29-18-23)31(14-15-35-25)28(34)30-24-4-2-1-3-5-24/h1-5,10-13,17-20H,6-9,14-16H2,(H,30,34)(H,32,33)/t19-,20-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020081
PNG
(CHEMBL3287863)
Show SMILES CC1Oc2cc(ccc2N(C(=O)Nc2ccccc2)C1=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:27.30,wD:30.34,(3,-8.79,;3.77,-7.46,;5.31,-7.46,;6.08,-6.13,;7.62,-6.13,;8.39,-4.79,;7.62,-3.46,;6.08,-3.46,;5.31,-4.79,;3.77,-4.79,;3,-3.46,;3.77,-2.13,;1.46,-3.46,;.69,-2.13,;-.85,-2.13,;-1.62,-.79,;-.85,.54,;.69,.54,;1.46,-.79,;3,-6.13,;1.46,-6.13,;9.93,-4.79,;10.7,-6.13,;12.24,-6.13,;13.01,-4.79,;12.24,-3.46,;10.7,-3.46,;14.55,-4.79,;15.32,-3.46,;16.86,-3.46,;17.63,-4.79,;19.17,-4.79,;19.94,-6.13,;21.48,-6.13,;19.17,-7.46,;16.86,-6.13,;15.32,-6.13,)|
Show InChI InChI=1S/C30H30N2O5/c1-19-29(35)32(30(36)31-25-5-3-2-4-6-25)26-16-15-24(18-27(26)37-19)23-13-11-22(12-14-23)21-9-7-20(8-10-21)17-28(33)34/h2-6,11-16,18-21H,7-10,17H2,1H3,(H,31,36)(H,33,34)/t19?,20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020081
PNG
(CHEMBL3287863)
Show SMILES CC1Oc2cc(ccc2N(C(=O)Nc2ccccc2)C1=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:27.30,wD:30.34,(3,-8.79,;3.77,-7.46,;5.31,-7.46,;6.08,-6.13,;7.62,-6.13,;8.39,-4.79,;7.62,-3.46,;6.08,-3.46,;5.31,-4.79,;3.77,-4.79,;3,-3.46,;3.77,-2.13,;1.46,-3.46,;.69,-2.13,;-.85,-2.13,;-1.62,-.79,;-.85,.54,;.69,.54,;1.46,-.79,;3,-6.13,;1.46,-6.13,;9.93,-4.79,;10.7,-6.13,;12.24,-6.13,;13.01,-4.79,;12.24,-3.46,;10.7,-3.46,;14.55,-4.79,;15.32,-3.46,;16.86,-3.46,;17.63,-4.79,;19.17,-4.79,;19.94,-6.13,;21.48,-6.13,;19.17,-7.46,;16.86,-6.13,;15.32,-6.13,)|
Show InChI InChI=1S/C30H30N2O5/c1-19-29(35)32(30(36)31-25-5-3-2-4-6-25)26-16-15-24(18-27(26)37-19)23-13-11-22(12-14-23)21-9-7-20(8-10-21)17-28(33)34/h2-6,11-16,18-21H,7-10,17H2,1H3,(H,31,36)(H,33,34)/t19?,20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020083
PNG
(CHEMBL3287872)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)c1nc2ccccc2o1 |r,wU:4.3,wD:7.10,(3.07,-6.86,;4.61,-6.86,;5.38,-5.53,;5.38,-8.2,;6.92,-8.2,;7.69,-6.86,;9.23,-6.86,;10,-8.2,;9.23,-9.53,;7.69,-9.53,;11.54,-8.2,;12.31,-6.86,;13.85,-6.86,;14.62,-8.2,;13.85,-9.53,;12.31,-9.53,;16.16,-8.2,;16.93,-9.53,;18.47,-9.53,;19.24,-8.2,;20.78,-8.2,;21.55,-6.86,;20.78,-5.53,;19.24,-5.53,;18.47,-6.86,;16.93,-6.86,;21.55,-9.53,;20.92,-10.94,;22.07,-11.97,;22.07,-13.51,;23.4,-14.28,;24.73,-13.51,;24.73,-11.97,;23.4,-11.2,;23.08,-9.69,)|
Show InChI InChI=1S/C29H28N2O4/c32-28(33)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-25-27(18-23)34-16-15-31(25)29-30-24-3-1-2-4-26(24)35-29/h1-4,9-14,18-20H,5-8,15-17H2,(H,32,33)/t19-,20-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020078
PNG
(CHEMBL3287858)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cccc2N(CCOc12)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(19.28,3.4,;17.95,2.63,;16.62,3.4,;17.95,1.09,;16.62,.32,;15.28,1.09,;13.95,.32,;13.95,-1.22,;15.28,-1.99,;16.62,-1.22,;12.62,-1.99,;12.62,-3.53,;11.28,-4.3,;9.95,-3.53,;9.95,-1.99,;11.28,-1.22,;8.62,-4.3,;7.28,-3.53,;5.95,-4.3,;5.95,-5.84,;7.28,-6.61,;7.28,-8.15,;8.62,-8.92,;9.95,-8.15,;9.95,-6.61,;8.62,-5.84,;5.95,-8.92,;4.61,-8.15,;5.95,-10.46,;4.61,-11.23,;4.61,-12.77,;3.28,-13.54,;1.95,-12.77,;1.95,-11.23,;3.28,-10.46,)|
Show InChI InChI=1S/C29H30N2O4/c32-27(33)19-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25-7-4-8-26-28(25)35-18-17-31(26)29(34)30-24-5-2-1-3-6-24/h1-8,13-16,20-21H,9-12,17-19H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020082
PNG
(CHEMBL3287871)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)S(=O)(=O)Cc1ccccc1 |r,wU:7.10,wD:4.3,(29.7,-15.27,;31.04,-16.03,;32.36,-15.24,;31.06,-17.57,;29.73,-18.35,;28.39,-17.59,;27.07,-18.38,;27.09,-19.92,;28.43,-20.67,;29.75,-19.89,;25.76,-20.7,;24.42,-19.94,;23.1,-20.73,;23.12,-22.27,;24.46,-23.02,;25.78,-22.24,;21.79,-23.05,;21.81,-24.59,;20.49,-25.37,;19.15,-24.62,;17.82,-25.4,;16.48,-24.64,;16.47,-23.1,;17.79,-22.32,;19.13,-23.07,;20.45,-22.29,;17.84,-26.93,;16.35,-26.52,;17.44,-28.4,;19.16,-27.72,;19.12,-29.26,;17.78,-30,;17.75,-31.54,;19.06,-32.34,;20.4,-31.6,;20.44,-30.06,)|
Show InChI InChI=1S/C29H31NO5S/c31-29(32)18-21-6-8-23(9-7-21)24-10-12-25(13-11-24)26-14-15-27-28(19-26)35-17-16-30(27)36(33,34)20-22-4-2-1-3-5-22/h1-5,10-15,19,21,23H,6-9,16-18,20H2,(H,31,32)/t21-,23-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (Human))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020084
PNG
(CHEMBL3287879)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1C(O)=O |r,wU:7.10,wD:4.3,(24.43,-3.81,;23.11,-4.61,;21.76,-3.87,;23.15,-6.15,;21.84,-6.95,;20.48,-6.21,;19.17,-7.01,;19.21,-8.55,;20.56,-9.29,;21.87,-8.49,;17.89,-9.35,;16.54,-8.61,;15.23,-9.41,;15.27,-10.95,;16.62,-11.69,;17.93,-10.89,;13.95,-11.75,;13.99,-13.29,;12.68,-14.09,;11.32,-13.35,;10.01,-14.15,;8.66,-13.41,;8.62,-11.87,;9.94,-11.07,;11.29,-11.81,;12.6,-11.01,;10.05,-15.69,;11.39,-16.42,;8.73,-16.49,;8.77,-18.02,;10.12,-18.76,;10.15,-20.29,;8.84,-21.09,;7.49,-20.36,;7.45,-18.82,;6.1,-18.08,;6.06,-16.54,;4.78,-18.88,)|
Show InChI InChI=1S/C30H30N2O6/c33-28(34)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-26-27(18-23)38-16-15-32(26)30(37)31-25-4-2-1-3-24(25)29(35)36/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,37)(H,33,34)(H,35,36)/t19-,20-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020079
PNG
(CHEMBL3287859)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2OCCN(C(=O)Nc3ccccc3)c2c1 |r,wU:7.10,wD:4.3,(28.28,-.1,;26.95,-.87,;26.95,-2.41,;25.61,-.1,;24.28,-.87,;22.95,-.1,;21.61,-.87,;21.61,-2.41,;22.95,-3.18,;24.28,-2.41,;20.28,-3.18,;20.28,-4.72,;18.94,-5.49,;17.61,-4.72,;17.61,-3.18,;18.94,-2.41,;16.28,-5.49,;16.28,-7.03,;14.94,-7.8,;13.61,-7.03,;12.28,-7.8,;10.94,-7.03,;10.94,-5.49,;12.28,-4.72,;12.28,-3.18,;13.61,-2.41,;10.94,-2.41,;10.94,-.87,;9.61,-.1,;9.61,1.44,;10.94,2.21,;12.28,1.44,;12.28,-.1,;13.61,-5.49,;14.94,-4.72,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-26(19-24)31(16-17-35-27)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50020084
PNG
(CHEMBL3287879)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1C(O)=O |r,wU:7.10,wD:4.3,(24.43,-3.81,;23.11,-4.61,;21.76,-3.87,;23.15,-6.15,;21.84,-6.95,;20.48,-6.21,;19.17,-7.01,;19.21,-8.55,;20.56,-9.29,;21.87,-8.49,;17.89,-9.35,;16.54,-8.61,;15.23,-9.41,;15.27,-10.95,;16.62,-11.69,;17.93,-10.89,;13.95,-11.75,;13.99,-13.29,;12.68,-14.09,;11.32,-13.35,;10.01,-14.15,;8.66,-13.41,;8.62,-11.87,;9.94,-11.07,;11.29,-11.81,;12.6,-11.01,;10.05,-15.69,;11.39,-16.42,;8.73,-16.49,;8.77,-18.02,;10.12,-18.76,;10.15,-20.29,;8.84,-21.09,;7.49,-20.36,;7.45,-18.82,;6.1,-18.08,;6.06,-16.54,;4.78,-18.88,)|
Show InChI InChI=1S/C30H30N2O6/c33-28(34)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-26-27(18-23)38-16-15-32(26)30(37)31-25-4-2-1-3-24(25)29(35)36/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,37)(H,33,34)(H,35,36)/t19-,20-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020082
PNG
(CHEMBL3287871)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)S(=O)(=O)Cc1ccccc1 |r,wU:7.10,wD:4.3,(29.7,-15.27,;31.04,-16.03,;32.36,-15.24,;31.06,-17.57,;29.73,-18.35,;28.39,-17.59,;27.07,-18.38,;27.09,-19.92,;28.43,-20.67,;29.75,-19.89,;25.76,-20.7,;24.42,-19.94,;23.1,-20.73,;23.12,-22.27,;24.46,-23.02,;25.78,-22.24,;21.79,-23.05,;21.81,-24.59,;20.49,-25.37,;19.15,-24.62,;17.82,-25.4,;16.48,-24.64,;16.47,-23.1,;17.79,-22.32,;19.13,-23.07,;20.45,-22.29,;17.84,-26.93,;16.35,-26.52,;17.44,-28.4,;19.16,-27.72,;19.12,-29.26,;17.78,-30,;17.75,-31.54,;19.06,-32.34,;20.4,-31.6,;20.44,-30.06,)|
Show InChI InChI=1S/C29H31NO5S/c31-29(32)18-21-6-8-23(9-7-21)24-10-12-25(13-11-24)26-14-15-27-28(19-26)35-17-16-30(27)36(33,34)20-22-4-2-1-3-5-22/h1-5,10-15,19,21,23H,6-9,16-18,20H2,(H,31,32)/t21-,23-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of D2 receptor (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50020044
PNG
(CHEMBL3287898)
Show SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(ccc12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:28.31,13.14,wD:31.35,(3.45,-11.77,;3.48,-13.31,;4.83,-14.05,;4.86,-15.59,;6.21,-16.33,;7.53,-15.52,;7.49,-13.98,;6.14,-13.26,;6.11,-11.72,;7.42,-10.91,;8.77,-11.65,;7.38,-9.37,;6.03,-8.64,;6,-7.1,;4.65,-6.36,;7.32,-6.29,;8.67,-7.04,;9.98,-6.23,;11.33,-6.98,;11.37,-8.52,;10.06,-9.31,;8.7,-8.58,;12.65,-6.17,;14,-6.92,;15.31,-6.11,;15.27,-4.57,;13.92,-3.84,;12.61,-4.63,;16.59,-3.78,;16.55,-2.23,;17.87,-1.43,;19.22,-2.18,;20.53,-1.37,;21.88,-2.1,;23.19,-1.3,;21.92,-3.64,;19.26,-3.72,;17.94,-4.51,)|
Show InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CB1 receptor (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50009432
PNG
(CHEMBL3233884)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(49.67,-49.46,;49.66,-47.92,;50.99,-47.14,;48.32,-47.16,;46.99,-47.94,;45.65,-47.18,;44.32,-47.96,;44.34,-49.5,;45.68,-50.26,;47,-49.48,;43.01,-50.28,;43.03,-51.82,;41.7,-52.6,;40.36,-51.84,;40.34,-50.31,;41.66,-49.52,;39.03,-52.62,;37.69,-51.86,;36.36,-52.63,;36.39,-54.19,;35.07,-54.96,;35.08,-56.5,;36.42,-57.26,;37.75,-56.48,;37.73,-54.94,;39.05,-54.15,;33.73,-54.2,;33.72,-52.66,;32.4,-54.98,;31.06,-54.22,;31.05,-52.69,;29.71,-51.93,;28.38,-52.71,;28.4,-54.26,;29.74,-55.01,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50020079
PNG
(CHEMBL3287859)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2OCCN(C(=O)Nc3ccccc3)c2c1 |r,wU:7.10,wD:4.3,(28.28,-.1,;26.95,-.87,;26.95,-2.41,;25.61,-.1,;24.28,-.87,;22.95,-.1,;21.61,-.87,;21.61,-2.41,;22.95,-3.18,;24.28,-2.41,;20.28,-3.18,;20.28,-4.72,;18.94,-5.49,;17.61,-4.72,;17.61,-3.18,;18.94,-2.41,;16.28,-5.49,;16.28,-7.03,;14.94,-7.8,;13.61,-7.03,;12.28,-7.8,;10.94,-7.03,;10.94,-5.49,;12.28,-4.72,;12.28,-3.18,;13.61,-2.41,;10.94,-2.41,;10.94,-.87,;9.61,-.1,;9.61,1.44,;10.94,2.21,;12.28,1.44,;12.28,-.1,;13.61,-5.49,;14.94,-4.72,)|
Show InChI InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-26(19-24)31(16-17-35-27)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50020045
PNG
(CHEMBL3287865)
Show SMILES C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:26.29,1.0,wD:29.33,(3.83,-10.05,;5.18,-10.79,;5.22,-12.33,;6.57,-13.07,;6.61,-14.61,;7.95,-15.34,;5.29,-15.41,;5.33,-16.94,;4.01,-17.74,;4.05,-19.28,;5.4,-20.01,;6.71,-19.21,;6.68,-17.68,;7.88,-12.27,;9.23,-13.01,;10.55,-12.21,;10.51,-10.67,;9.16,-9.93,;7.85,-10.73,;6.5,-9.99,;11.83,-9.87,;11.79,-8.33,;13.1,-7.53,;14.45,-8.27,;14.49,-9.81,;13.18,-10.61,;15.77,-7.47,;15.73,-5.93,;17.04,-5.13,;18.39,-5.87,;19.71,-5.07,;19.67,-3.53,;20.99,-2.73,;18.32,-2.79,;18.43,-7.41,;17.12,-8.21,)|
Show InChI InChI=1S/C30H32N2O4/c1-20-19-32(30(35)31-26-5-3-2-4-6-26)27-16-15-25(18-28(27)36-20)24-13-11-23(12-14-24)22-9-7-21(8-10-22)17-29(33)34/h2-6,11-16,18,20-22H,7-10,17,19H2,1H3,(H,31,35)(H,33,34)/t20-,21-,22-/m1/s1
PDB
MMDB

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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (Human))
BDBM50020046
PNG
(CHEMBL3287878)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2N(CCOc2c1)C(=O)Nc1ccc(F)cc1C(F)(F)F |r,wU:4.3,wD:7.10,(21.59,-12.75,;22.36,-11.41,;23.9,-11.41,;21.59,-10.08,;20.05,-10.08,;19.28,-11.41,;17.74,-11.41,;16.97,-10.08,;17.74,-8.74,;19.28,-8.74,;15.43,-10.08,;14.66,-11.41,;13.12,-11.41,;12.35,-10.08,;13.12,-8.74,;14.66,-8.74,;10.81,-10.08,;10.04,-8.74,;8.5,-8.74,;7.73,-10.08,;6.19,-10.08,;5.42,-11.41,;6.19,-12.75,;7.73,-12.75,;8.5,-11.41,;10.04,-11.41,;5.42,-8.74,;6.19,-7.41,;3.88,-8.74,;3.11,-7.41,;3.88,-6.08,;3.11,-4.74,;1.57,-4.74,;.8,-3.41,;.8,-6.08,;1.57,-7.41,;.8,-8.74,;-.62,-8.96,;1.42,-10.14,;.03,-10.08,)|
Show InChI InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-
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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50009391
PNG
(CHEMBL3233872)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2n(ccc2c1)C(=O)Nc1ccccc1 |r,wU:7.10,wD:4.3,(65.24,-4.33,;65.41,-2.8,;66.81,-2.18,;64.16,-1.9,;62.75,-2.52,;61.51,-1.61,;60.09,-2.24,;59.94,-3.76,;61.19,-4.67,;62.59,-4.05,;58.53,-4.39,;58.37,-5.92,;56.96,-6.55,;55.72,-5.64,;55.88,-4.12,;57.28,-3.49,;54.31,-6.26,;53.07,-5.35,;51.66,-5.98,;51.5,-7.51,;50.25,-8.42,;50.73,-9.89,;52.28,-9.89,;52.75,-8.42,;54.15,-7.79,;48.79,-7.95,;48.46,-6.44,;47.64,-8.98,;46.18,-8.51,;45.86,-7,;44.4,-6.53,;43.25,-7.56,;43.58,-9.07,;45.04,-9.54,)|
Show InChI InChI=1S/C29H28N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33)/t20-,21-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%