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Compile Data Set for Download or QSAR

Found 269 hits with Last Name = 'hovland' and Initial = 'r'   
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 (DGAT1)


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in human adipose tissue assessed as reduction in triacylglycerol synthesis


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in human HuTu80 cells


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399678
PNG
(CHEMBL2178369)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc2c(CC[C@@]22CC[C@H](Cc3nnn[nH]3)CC2)c1 |r,wD:18.18,21.23,(61.99,-24.12,;63.32,-23.35,;64.66,-24.12,;65.99,-23.35,;67.32,-24.11,;65.99,-21.81,;64.65,-21.04,;63.32,-21.81,;61.99,-21.03,;60.65,-21.8,;61.99,-19.49,;67.32,-21.04,;67.32,-19.5,;68.65,-18.73,;69.98,-19.49,;69.99,-21.03,;71.46,-21.5,;72.36,-20.25,;71.45,-19,;70.35,-17.92,;70.75,-16.43,;72.23,-16.03,;72.63,-14.54,;74.11,-14.14,;74.67,-12.69,;76.2,-12.77,;76.61,-14.26,;75.32,-15.1,;73.32,-17.12,;72.93,-18.6,;68.65,-21.81,)|
Show InChI InChI=1S/C23H27N7O/c1-13-20(26-21(22(24)31)14(2)25-13)17-3-4-18-16(12-17)7-10-23(18)8-5-15(6-9-23)11-19-27-29-30-28-19/h3-4,12,15H,5-11H2,1-2H3,(H2,24,31)(H,27,28,29,30)/t15-,23-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399685
PNG
(CHEMBL2178943)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc([C@H]2CC[C@H](CC(O)=O)CC2)c(Cl)c1 |r,wU:15.15,wD:18.19,(21.76,-10.54,;23.09,-9.77,;24.44,-10.54,;25.76,-9.77,;27.1,-10.53,;25.76,-8.23,;24.43,-7.46,;23.09,-8.23,;21.76,-7.45,;20.43,-8.22,;21.76,-5.91,;27.09,-7.46,;27.09,-5.92,;28.42,-5.15,;29.76,-5.91,;31.09,-5.14,;31.08,-3.6,;32.42,-2.83,;33.76,-3.6,;35.09,-2.83,;36.42,-3.6,;37.76,-2.83,;36.42,-5.14,;33.75,-5.14,;32.43,-5.91,;29.76,-7.46,;31.1,-8.23,;28.43,-8.23,)|
Show InChI InChI=1S/C21H24ClN3O3/c1-11-19(25-20(21(23)28)12(2)24-11)15-7-8-16(17(22)10-15)14-5-3-13(4-6-14)9-18(26)27/h7-8,10,13-14H,3-6,9H2,1-2H3,(H2,23,28)(H,26,27)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399681
PNG
(CHEMBL2178947)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc2c(CC[C@@]22CC[C@H](CC(O)=O)CC2)c1 |r,wD:18.18,21.23,(18.55,-22.65,;19.88,-21.88,;21.22,-22.65,;22.55,-21.88,;23.89,-22.64,;22.55,-20.34,;21.22,-19.57,;19.88,-20.34,;18.55,-19.56,;17.22,-20.33,;18.55,-18.02,;23.88,-19.57,;23.88,-18.03,;25.21,-17.26,;26.55,-18.02,;26.56,-19.56,;28.03,-20.03,;28.93,-18.78,;28.01,-17.53,;26.91,-16.45,;27.31,-14.96,;28.79,-14.56,;29.19,-13.07,;30.68,-12.67,;31.77,-13.75,;31.07,-11.18,;29.88,-15.65,;29.49,-17.13,;25.21,-20.34,)|
Show InChI InChI=1S/C23H27N3O3/c1-13-20(26-21(22(24)29)14(2)25-13)17-3-4-18-16(12-17)7-10-23(18)8-5-15(6-9-23)11-19(27)28/h3-4,12,15H,5-11H2,1-2H3,(H2,24,29)(H,27,28)/t15-,23-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399715
PNG
(CHEMBL2178373)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)C12CCC(Cc3nnn[nH]3)(CC1)CC2
Show InChI InChI=1S/C23H27N7O/c1-14-19(26-20(21(24)31)15(2)25-14)16-3-5-17(6-4-16)23-10-7-22(8-11-23,9-12-23)13-18-27-29-30-28-18/h3-6H,7-13H2,1-2H3,(H2,24,31)(H,27,28,29,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350728
PNG
(CHEMBL1818291)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)|
Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
O-acyltransferase


(Canis familiaris)
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in dog liver microsomes


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399688
PNG
(CHEMBL2178940)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](Cc2nnn[nH]2)CC1 |r,wU:17.18,wD:20.22,(23.91,-49.49,;25.24,-48.72,;26.58,-49.49,;27.91,-48.72,;29.24,-49.48,;27.91,-47.18,;26.57,-46.41,;25.24,-47.17,;23.91,-46.4,;22.57,-47.17,;23.91,-44.86,;29.24,-46.41,;30.57,-47.18,;31.91,-46.41,;31.9,-44.86,;30.57,-44.1,;29.24,-44.87,;33.24,-44.09,;33.23,-42.55,;34.57,-41.78,;35.9,-42.55,;37.24,-41.78,;38.57,-42.55,;38.73,-44.08,;40.24,-44.4,;41.01,-43.07,;39.98,-41.92,;35.9,-44.09,;34.57,-44.86,)|
Show InChI InChI=1S/C21H25N7O/c1-12-19(24-20(21(22)29)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18-25-27-28-26-18/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,29)(H,25,26,27,28)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399686
PNG
(CHEMBL2178942)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc([C@H]2CC[C@H](CC(O)=O)CC2)c(F)c1 |r,wU:15.15,wD:18.19,(3.62,-10.18,;4.96,-9.41,;6.3,-10.18,;7.63,-9.41,;8.96,-10.18,;7.62,-7.87,;6.29,-7.1,;4.96,-7.87,;3.62,-7.1,;2.29,-7.86,;3.63,-5.56,;8.95,-7.11,;8.96,-5.56,;10.29,-4.79,;11.62,-5.55,;12.95,-4.78,;12.95,-3.25,;14.28,-2.47,;15.62,-3.24,;16.95,-2.47,;18.29,-3.24,;19.62,-2.47,;18.29,-4.78,;15.62,-4.78,;14.29,-5.55,;11.63,-7.1,;12.96,-7.87,;10.29,-7.88,)|
Show InChI InChI=1S/C21H24FN3O3/c1-11-19(25-20(21(23)28)12(2)24-11)15-7-8-16(17(22)10-15)14-5-3-13(4-6-14)9-18(26)27/h7-8,10,13-14H,3-6,9H2,1-2H3,(H2,23,28)(H,26,27)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399682
PNG
(CHEMBL2178946)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc([C@@H]2CC[C@H](CC(O)=O)CC2)c(Cl)c1 |r,wU:15.15,18.19,(2.81,-20.05,;4.14,-19.28,;5.48,-20.05,;6.81,-19.28,;8.14,-20.05,;6.81,-17.74,;5.47,-16.97,;4.14,-17.74,;2.81,-16.97,;1.47,-17.73,;2.81,-15.43,;8.14,-16.98,;8.14,-15.43,;9.47,-14.66,;10.8,-15.42,;12.14,-14.65,;13.47,-15.42,;14.8,-14.65,;14.8,-13.11,;16.14,-12.34,;17.47,-13.11,;18.8,-12.34,;17.47,-14.65,;13.47,-12.34,;12.13,-13.12,;10.81,-16.97,;12.14,-17.74,;9.47,-17.75,)|
Show InChI InChI=1S/C21H24ClN3O3/c1-11-19(25-20(21(23)28)12(2)24-11)15-7-8-16(17(22)10-15)14-5-3-13(4-6-14)9-18(26)27/h7-8,10,13-14H,3-6,9H2,1-2H3,(H2,23,28)(H,26,27)/t13-,14+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in human liver microsomes


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399714
PNG
(CHEMBL2178371)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)C12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C22H25N3O3/c1-13-17(25-18(19(23)26)14(2)24-13)15-3-5-16(6-4-15)21-7-10-22(11-8-21,12-9-21)20(27)28/h3-6H,7-12H2,1-2H3,(H2,23,26)(H,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345312
PNG
(CHEMBL1784198 | Ethyl 5-cyano-6-{4-[(2-naphthylami...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C25H22F3N5O3/c1-2-36-23(34)20-14-18(15-29)22(31-21(20)25(26,27)28)32-9-11-33(12-10-32)24(35)30-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-14H,2,9-12H2,1H3,(H,30,35)
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n/an/a 83n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350748
PNG
(CHEMBL1818297)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN)CC2)CC1 |r,wU:9.8,wD:12.12,(42.97,-14.06,;44.3,-13.29,;44.3,-11.75,;42.96,-12.52,;45.64,-14.05,;46.97,-13.28,;46.97,-11.74,;48.31,-14.05,;48.31,-15.59,;49.65,-16.35,;50.98,-15.58,;52.31,-16.35,;52.31,-17.89,;53.64,-18.67,;53.64,-20.21,;54.97,-20.98,;56.31,-20.21,;54.97,-22.52,;56.3,-23.28,;56.31,-24.82,;54.97,-25.6,;53.63,-24.82,;52.31,-25.58,;50.99,-24.82,;50.99,-23.28,;52.32,-22.52,;53.64,-23.29,;57.63,-25.58,;57.64,-27.13,;58.97,-27.89,;60.3,-27.12,;61.64,-27.89,;61.65,-29.43,;62.98,-30.19,;60.3,-25.57,;58.96,-24.81,;50.98,-18.66,;49.65,-17.89,)|
Show InChI InChI=1S/C30H45N5O3/c1-30(2,3)38-29(37)33-20-23-10-8-22(9-11-23)19-32-28(36)25-18-27(34-26-7-5-4-6-24(25)26)35-16-13-21(12-15-31)14-17-35/h4-7,18,21-23H,8-17,19-20,31H2,1-3H3,(H,32,36)(H,33,37)/t22-,23-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Rattus norvegicus (rat))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in rat adipose tissue assessed as reduction in triacylglycerol synthesis


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350750
PNG
(CHEMBL1818300)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)|
Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in mouse liver microsomes


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399689
PNG
(CHEMBL2178939)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(=O)NS(C)(=O)=O)CC1 |r,wU:17.18,wD:20.22,(3.84,-47.51,;5.17,-46.74,;6.52,-47.51,;7.84,-46.74,;9.18,-47.51,;7.84,-45.21,;6.51,-44.43,;5.18,-45.2,;3.84,-44.43,;2.51,-45.2,;3.84,-42.89,;9.17,-44.44,;10.51,-45.21,;11.84,-44.44,;11.84,-42.89,;10.5,-42.12,;9.17,-42.89,;13.17,-42.12,;13.16,-40.58,;14.5,-39.81,;15.84,-40.58,;17.17,-39.81,;18.51,-40.58,;18.51,-42.12,;19.84,-39.81,;21.17,-40.58,;22.51,-39.81,;20.77,-42.06,;21.93,-41.91,;15.84,-42.12,;14.51,-42.89,)|
Show InChI InChI=1S/C22H28N4O4S/c1-13-20(25-21(22(23)28)14(2)24-13)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-19(27)26-31(3,29)30/h8-11,15-16H,4-7,12H2,1-3H3,(H2,23,28)(H,26,27)/t15-,16-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345326
PNG
(CHEMBL1784212 | Ethyl 5-chloro-6-{4-[(1-naphthylam...)
Show SMILES CCOC(=O)c1cnc(N2CCN(CC2)C(=O)Nc2cccc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345326
PNG
(CHEMBL1784212 | Ethyl 5-chloro-6-{4-[(1-naphthylam...)
Show SMILES CCOC(=O)c1cnc(N2CCN(CC2)C(=O)Nc2cccc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399707
PNG
(CHEMBL2178384)
Show SMILES Cc1ncc(nc1-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1)C(N)=S |r,wU:13.14,wD:16.18,(45.97,-43.39,;44.63,-42.63,;43.3,-43.4,;41.96,-42.63,;41.96,-41.09,;43.3,-40.32,;44.63,-41.09,;45.96,-40.32,;47.3,-41.09,;48.63,-40.32,;48.63,-38.77,;47.29,-38.01,;45.96,-38.78,;49.96,-38,;49.95,-36.46,;51.29,-35.69,;52.63,-36.46,;53.96,-35.69,;55.29,-36.46,;56.63,-35.69,;55.29,-38,;52.62,-38,;51.3,-38.77,;40.63,-40.31,;39.3,-41.08,;40.63,-38.77,)|
Show InChI InChI=1S/C20H23N3O2S/c1-12-19(23-17(11-22-12)20(21)26)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-18(24)25/h6-9,11,13-14H,2-5,10H2,1H3,(H2,21,26)(H,24,25)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399691
PNG
(CHEMBL2178937)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(=O)NC(C)(C)C(O)=O)CC1 |r,wU:17.18,wD:20.22,(37.91,-37.31,;39.25,-36.54,;40.59,-37.31,;41.92,-36.54,;43.25,-37.3,;41.92,-35,;40.58,-34.23,;39.25,-35,;37.92,-34.22,;36.58,-34.99,;37.92,-32.69,;43.25,-34.23,;44.58,-35,;45.92,-34.23,;45.91,-32.68,;44.58,-31.92,;43.25,-32.69,;47.25,-31.91,;47.24,-30.37,;48.58,-29.6,;49.91,-30.37,;51.25,-29.6,;52.58,-30.37,;52.58,-31.91,;53.91,-29.6,;55.25,-30.37,;54.47,-31.7,;56.01,-31.7,;56.58,-29.6,;57.91,-30.37,;56.58,-28.06,;49.91,-31.91,;48.58,-32.68,)|
Show InChI InChI=1S/C25H32N4O4/c1-14-21(28-22(23(26)31)15(2)27-14)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-20(30)29-25(3,4)24(32)33/h9-12,16-17H,5-8,13H2,1-4H3,(H2,26,31)(H,29,30)(H,32,33)/t16-,17-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350747
PNG
(CHEMBL1818296)
Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)|
Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345265
PNG
(CHEMBL1784220 | Ethyl 5-cyano-6-(4-{[(4-fluorobenz...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C22H21F4N5O3/c1-2-34-20(32)17-11-15(12-27)19(29-18(17)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-3-5-16(23)6-4-14/h3-6,11H,2,7-10,13H2,1H3,(H,28,33)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399687
PNG
(CHEMBL2178941)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CCC(O)=O)CC1 |r,wU:17.18,wD:20.22,(43.96,-49.43,;45.3,-48.66,;46.64,-49.43,;47.97,-48.65,;49.3,-49.42,;47.97,-47.12,;46.63,-46.35,;45.3,-47.11,;43.97,-46.34,;42.63,-47.11,;43.97,-44.8,;49.3,-46.35,;50.63,-47.12,;51.97,-46.35,;51.96,-44.8,;50.63,-44.04,;49.3,-44.81,;53.3,-44.03,;53.29,-42.49,;54.63,-41.72,;55.96,-42.49,;57.3,-41.72,;58.63,-42.49,;59.96,-41.72,;61.3,-42.49,;59.96,-40.18,;55.96,-44.03,;54.63,-44.8,)|
Show InChI InChI=1S/C22H27N3O3/c1-13-20(25-21(22(23)28)14(2)24-13)18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-12-19(26)27/h8-11,15-16H,3-7,12H2,1-2H3,(H2,23,28)(H,26,27)/t15-,16-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399683
PNG
(CHEMBL2178945)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc([C@@H]2CC[C@H](CC(O)=O)CC2)c(F)c1 |r,wU:15.15,18.19,(58.03,-11.07,;59.36,-10.3,;60.7,-11.07,;62.03,-10.3,;63.37,-11.06,;62.03,-8.76,;60.7,-7.99,;59.36,-8.75,;58.03,-7.98,;56.69,-8.75,;58.03,-6.44,;63.36,-7.99,;63.36,-6.45,;64.69,-5.68,;66.03,-6.44,;67.36,-5.67,;68.7,-6.44,;70.02,-5.67,;70.02,-4.13,;71.36,-3.36,;72.69,-4.13,;74.03,-3.36,;72.69,-5.67,;68.69,-3.36,;67.35,-4.13,;66.03,-7.99,;67.37,-8.76,;64.69,-8.76,)|
Show InChI InChI=1S/C21H24FN3O3/c1-11-19(25-20(21(23)28)12(2)24-11)15-7-8-16(17(22)10-15)14-5-3-13(4-6-14)9-18(26)27/h7-8,10,13-14H,3-6,9H2,1-2H3,(H2,23,28)(H,26,27)/t13-,14+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399677
PNG
(CHEMBL2178370)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc2c(CC[C@@]22CC[C@@H](CC2)c2nnn[nH]2)c1 |r,wD:18.18,21.26,(4.06,-36.56,;5.39,-35.79,;6.73,-36.56,;8.06,-35.79,;9.4,-36.56,;8.06,-34.26,;6.73,-33.48,;5.39,-34.25,;4.06,-33.48,;2.73,-34.25,;4.06,-31.94,;9.39,-33.49,;9.39,-31.94,;10.72,-31.17,;12.06,-31.94,;12.07,-33.48,;13.54,-33.95,;14.44,-32.69,;13.52,-31.45,;12.42,-30.37,;12.82,-28.88,;14.3,-28.47,;15.39,-29.56,;15,-31.04,;14.7,-26.99,;13.72,-25.79,;14.55,-24.5,;16.04,-24.89,;16.13,-26.43,;10.72,-34.26,)|
Show InChI InChI=1S/C22H25N7O/c1-12-18(25-19(20(23)30)13(2)24-12)16-3-4-17-15(11-16)7-10-22(17)8-5-14(6-9-22)21-26-28-29-27-21/h3-4,11,14H,5-10H2,1-2H3,(H2,23,30)(H,26,27,28,29)/t14-,22-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350753
PNG
(CHEMBL1818303)
Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OCC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(58.23,-15.48,;58.23,-13.94,;59.57,-13.17,;56.9,-13.17,;56.9,-11.63,;55.57,-10.86,;54.23,-11.62,;52.9,-10.86,;52.91,-9.33,;54.23,-8.54,;55.57,-9.31,;51.57,-8.56,;51.56,-7.01,;50.23,-6.25,;50.22,-4.71,;51.55,-3.94,;48.88,-3.95,;48.87,-2.41,;47.54,-1.65,;47.53,-.1,;46.2,.66,;44.86,-.11,;43.53,.66,;43.53,2.2,;42.19,2.97,;42.19,4.51,;40.86,2.2,;39.52,2.96,;38.19,2.19,;36.86,2.96,;38.19,.65,;36.85,1.43,;44.87,-1.65,;46.2,-2.42,;48.9,-7.03,;47.57,-6.26,;46.24,-7.03,;46.24,-8.58,;47.57,-9.35,;48.9,-8.57,;50.24,-9.33,)|
Show InChI InChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50350750
PNG
(CHEMBL1818300)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)|
Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Diacyl Glycerolacyltransferase 1 (DGAT-1)


(Rattus norvegicus (rat))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1 in rat liver microsomes


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345318
PNG
(CHEMBL1784204 | Ethyl 5-chloro-6-(4-{[(3-chlorophe...)
Show SMILES CCOC(=O)c1cnc(N2CCN(CC2)C(=O)Nc2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-10-16(21)17(22-12-13)24-6-8-25(9-7-24)19(27)23-15-5-3-4-14(20)11-15/h3-5,10-12H,2,6-9H2,1H3,(H,23,27)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399680
PNG
(CHEMBL2178948)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc2c(CC[C@]22CC[C@@H](CC2)C(O)=O)c1 |r,wU:21.26,wD:18.18,(32.89,-23.7,;34.23,-22.93,;35.57,-23.7,;36.9,-22.92,;38.23,-23.69,;36.9,-21.39,;35.56,-20.62,;34.23,-21.38,;32.9,-20.61,;31.56,-21.38,;32.9,-19.07,;38.23,-20.62,;38.23,-19.08,;39.56,-18.31,;40.89,-19.07,;40.9,-20.61,;42.37,-21.08,;43.27,-19.83,;42.35,-18.58,;43.84,-18.17,;44.23,-16.69,;43.14,-15.61,;41.65,-16.01,;41.26,-17.5,;43.53,-14.12,;45.02,-13.71,;42.44,-13.03,;39.56,-21.39,)|
Show InChI InChI=1S/C22H25N3O3/c1-12-18(25-19(20(23)26)13(2)24-12)16-3-4-17-15(11-16)7-10-22(17)8-5-14(6-9-22)21(27)28/h3-4,11,14H,5-10H2,1-2H3,(H2,23,26)(H,27,28)/t14-,22+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r|
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345266
PNG
(CHEMBL1784221 | Ethyl 5-cyano-6-(4-{[(4-methylbenz...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)NCc1ccc(C)cc1
Show InChI InChI=1S/C23H24F3N5O3/c1-3-34-21(32)18-12-17(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-16-6-4-15(2)5-7-16/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345303
PNG
(CHEMBL1784190 | Ethyl 5-cyano-6-(4-{[(3-methylphen...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C22H22F3N5O3/c1-3-33-20(31)17-12-15(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-16-6-4-5-14(2)11-16/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345312
PNG
(CHEMBL1784198 | Ethyl 5-cyano-6-{4-[(2-naphthylami...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C25H22F3N5O3/c1-2-36-23(34)20-14-18(15-29)22(31-21(20)25(26,27)28)32-9-11-33(12-10-32)24(35)30-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-14H,2,9-12H2,1H3,(H,30,35)
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345269
PNG
(CHEMBL1784224 | Ethyl 5-cyano-6-[4-({[(1S)-1-pheny...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)N[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C23H24F3N5O3/c1-3-34-21(32)18-13-17(14-27)20(29-19(18)23(24,25)26)30-9-11-31(12-10-30)22(33)28-15(2)16-7-5-4-6-8-16/h4-8,13,15H,3,9-12H2,1-2H3,(H,28,33)/t15-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345311
PNG
(CHEMBL1784197 | Ethyl 5-cyano-6-(4-{[(3,4-dichloro...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H18Cl2F3N5O3/c1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13/h3-4,9-10H,2,5-8H2,1H3,(H,28,33)
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50350747
PNG
(CHEMBL1818296)
Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)|
Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25-
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399716
PNG
(CHEMBL2178372)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)C12CCC(CC(O)=O)(CC1)CC2
Show InChI InChI=1S/C23H27N3O3/c1-14-19(26-20(21(24)29)15(2)25-14)16-3-5-17(6-4-16)23-10-7-22(8-11-23,9-12-23)13-18(27)28/h3-6H,7-13H2,1-2H3,(H2,24,29)(H,27,28)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350732
PNG
(CHEMBL1818187)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccccc2)CC1 |r,wU:9.8,wD:12.12,(43.07,4.49,;44.41,5.27,;44.4,6.81,;43.06,6.04,;45.74,4.5,;47.07,5.28,;47.07,6.82,;48.41,4.51,;48.41,2.97,;49.75,2.2,;51.08,2.98,;52.41,2.2,;52.41,.66,;53.74,-.11,;53.74,-1.65,;55.08,-2.42,;56.41,-1.65,;55.07,-3.96,;56.4,-4.73,;56.41,-6.26,;55.07,-7.04,;53.73,-6.27,;52.41,-7.03,;51.09,-6.26,;51.09,-4.72,;52.42,-3.96,;53.74,-4.73,;57.74,-7.03,;57.74,-8.57,;59.07,-9.34,;60.41,-8.57,;60.4,-7.02,;59.06,-6.26,;51.08,-.1,;49.75,.66,)|
Show InChI InChI=1S/C29H35N3O3/c1-29(2,3)35-28(34)31-19-21-15-13-20(14-16-21)18-30-27(33)24-17-26(22-9-5-4-6-10-22)32-25-12-8-7-11-23(24)25/h4-12,17,20-21H,13-16,18-19H2,1-3H3,(H,30,33)(H,31,34)/t20-,21-
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n/an/a 210n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345303
PNG
(CHEMBL1784190 | Ethyl 5-cyano-6-(4-{[(3-methylphen...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C22H22F3N5O3/c1-3-33-20(31)17-12-15(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-16-6-4-5-14(2)11-16/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32)
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n/an/a 210n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345302
PNG
(CHEMBL1784189 | Ethyl 6-(4-{[(3-chlorophenyl)amino...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-10-13(12-26)18(28-17(16)21(23,24)25)29-6-8-30(9-7-29)20(32)27-15-5-3-4-14(22)11-15/h3-5,10-11H,2,6-9H2,1H3,(H,27,32)
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n/an/a 210n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350739
PNG
(CHEMBL1818194)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccncc2)CC1 |r,wU:9.8,wD:12.12,(19.57,-29.47,;20.91,-28.69,;20.9,-27.15,;19.57,-27.92,;22.24,-29.46,;23.58,-28.68,;23.57,-27.14,;24.91,-29.45,;24.92,-30.99,;26.26,-31.76,;27.59,-30.98,;28.92,-31.76,;28.92,-33.3,;30.25,-34.07,;30.25,-35.62,;31.58,-36.39,;32.92,-35.62,;31.58,-37.93,;32.91,-38.69,;32.91,-40.23,;31.57,-41,;30.24,-40.23,;28.92,-40.99,;27.59,-40.23,;27.59,-38.69,;28.93,-37.93,;30.25,-38.7,;34.24,-40.99,;34.24,-42.54,;35.58,-43.3,;36.91,-42.53,;36.91,-40.98,;35.57,-40.22,;27.59,-34.06,;26.26,-33.3,)|
Show InChI InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34)/t19-,20-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50345311
PNG
(CHEMBL1784197 | Ethyl 5-cyano-6-(4-{[(3,4-dichloro...)
Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H18Cl2F3N5O3/c1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13/h3-4,9-10H,2,5-8H2,1H3,(H,28,33)
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n/an/a 230n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2877-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.088
BindingDB Entry DOI: 10.7270/Q2TX3FQ9
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350746
PNG
(CHEMBL1818295)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCO)CC2)CC1 |r,wU:9.8,wD:12.12,(5.98,-14.79,;7.31,-14.02,;7.31,-12.48,;5.97,-13.25,;8.65,-14.79,;9.98,-14.01,;9.98,-12.47,;11.32,-14.78,;11.32,-16.32,;12.66,-17.09,;13.99,-16.31,;15.32,-17.09,;15.32,-18.63,;16.65,-19.4,;16.65,-20.94,;17.98,-21.71,;19.32,-20.94,;17.98,-23.25,;19.31,-24.01,;19.32,-25.55,;17.98,-26.33,;16.64,-25.55,;15.32,-26.31,;14,-25.55,;14,-24.01,;15.33,-23.25,;16.65,-24.02,;20.64,-26.32,;20.65,-27.86,;21.98,-28.63,;23.31,-27.85,;24.65,-28.62,;24.66,-30.16,;25.99,-30.92,;23.31,-26.3,;21.97,-25.54,;13.99,-19.39,;12.66,-18.63,)|
Show InChI InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-20-23-10-8-22(9-11-23)19-31-28(36)25-18-27(33-26-7-5-4-6-24(25)26)34-15-12-21(13-16-34)14-17-35/h4-7,18,21-23,35H,8-17,19-20H2,1-3H3,(H,31,36)(H,32,37)/t22-,23-
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AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r|
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of obese Zucker rat ACC1 assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachit...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50399679
PNG
(CHEMBL2178949)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc2c(CC[C@@]22CC[C@@H](CC2)C(O)=O)c1 |r,wD:18.18,21.26,(47.29,-23.74,;48.62,-22.97,;49.97,-23.74,;51.29,-22.97,;52.63,-23.74,;51.29,-21.44,;49.96,-20.66,;48.63,-21.43,;47.29,-20.66,;45.96,-21.43,;47.29,-19.12,;52.62,-20.67,;52.62,-19.12,;53.95,-18.35,;55.29,-19.12,;55.3,-20.66,;56.77,-21.13,;57.67,-19.87,;56.75,-18.63,;55.65,-17.55,;56.05,-16.06,;57.54,-15.65,;58.63,-16.74,;58.23,-18.22,;57.93,-14.17,;59.42,-13.76,;56.84,-13.08,;53.96,-21.44,)|
Show InChI InChI=1S/C22H25N3O3/c1-12-18(25-19(20(23)26)13(2)24-12)16-3-4-17-15(11-16)7-10-22(17)8-5-14(6-9-22)21(27)28/h3-4,11,14H,5-10H2,1-2H3,(H2,23,26)(H,27,28)/t14-,22-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography


J Med Chem 55: 10610-29 (2012)


Article DOI: 10.1021/jm301296t
BindingDB Entry DOI: 10.7270/Q2XD12T3
More data for this
Ligand-Target Pair
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