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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'laperle' and Initial = 'j'   
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
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50134771
PNG
(CHEMBL3754515)
Show SMILES Nc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438698
PNG
(CHEMBL2414663)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)C3CCN(CC3)C(=O)c3cnon3)C(=O)c12
Show InChI InChI=1S/C21H21N7O4/c22-18-17-19(24-12-23-18)31-10-9-28(21(17)30)15-3-1-13(2-4-15)14-5-7-27(8-6-14)20(29)16-11-25-32-26-16/h1-4,11-12,14H,5-10H2,(H2,22,23,24)
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Misshapen-like kinase 1


(Homo sapiens (Human))
BDBM50134771
PNG
(CHEMBL3754515)
Show SMILES Nc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MINK (unknown origin) in presence of ATP (Km)


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438743
PNG
(CHEMBL2414687)
Show SMILES C[C@@H]1CN(c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)C(=O)c2c(N)ncnc2O1 |r,wU:1.0,10.10,wD:13.14,(24.81,-45.4,;23.9,-44.15,;24.62,-42.79,;23.98,-41.35,;25.01,-40.18,;26.51,-40.48,;27.52,-39.33,;27.01,-37.84,;25.53,-37.59,;24.52,-38.74,;28.04,-36.67,;27.54,-35.23,;28.55,-34.08,;30.06,-34.35,;31.07,-33.19,;32.58,-33.49,;33.07,-34.94,;33.61,-32.31,;30.55,-35.81,;29.54,-36.97,;22.51,-40.98,;22.22,-39.45,;21.26,-41.89,;19.96,-41.07,;20.02,-39.52,;18.59,-41.78,;18.53,-43.33,;19.84,-44.15,;21.21,-43.43,;22.37,-44.44,)|
Show InChI InChI=1S/C22H26N4O4/c1-13-11-26(22(29)19-20(23)24-12-25-21(19)30-13)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-18(27)28/h6-9,12-15H,2-5,10-11H2,1H3,(H,27,28)(H2,23,24,25)/t13-,14-,15-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DGAT1-mediated triglyceride synthesis in human HT-29 cells using [3H]glycerol as substrate after 6 hrs by beta counting


ACS Med Chem Lett 2: 407-412 (2011)


Article DOI: 10.1021/ml200051p
BindingDB Entry DOI: 10.7270/Q2MW2HM6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM27947
PNG
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)
Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:19.21,wD:22.25,c:12,(1.74,.99,;.97,2.32,;2.46,2.72,;-.37,1.55,;-1.7,2.32,;-3.03,1.55,;-4.37,2.32,;-4.37,3.86,;-3.03,4.63,;-3.03,6.17,;-1.7,3.86,;-.37,4.63,;.97,3.86,;2.3,4.63,;2.3,6.17,;3.63,6.94,;4.97,6.17,;4.97,4.63,;3.63,3.86,;6.19,6.75,;6.19,8.3,;7.53,9.07,;8.86,8.3,;10.19,9.07,;11.53,8.3,;12.86,9.07,;11.53,6.76,;8.86,6.75,;7.53,5.98,)|
Show InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355144
PNG
(CHEMBL1834554)
Show SMILES Nc1ncnc2OC[C@@H](Oc12)c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.19,8.12,wD:20.23,(-9.01,-11.21,;-9,-12.75,;-10.33,-13.52,;-10.33,-15.06,;-9,-15.83,;-7.66,-15.07,;-6.32,-15.83,;-4.98,-15.05,;-4.98,-13.5,;-6.33,-12.72,;-7.67,-13.51,;-3.65,-12.74,;-2.32,-13.49,;-.99,-12.71,;-1.01,-11.17,;-2.36,-10.41,;-3.68,-11.2,;.31,-10.39,;.29,-8.85,;1.62,-8.07,;2.96,-8.82,;4.29,-8.04,;5.63,-8.8,;5.64,-10.34,;6.96,-8.02,;2.98,-10.36,;1.66,-11.14,)|
Show InChI InChI=1S/C20H23N3O4/c21-19-18-20(23-11-22-19)26-10-16(27-18)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-17(24)25/h5-8,11-13,16H,1-4,9-10H2,(H,24,25)(H2,21,22,23)/t12-,13-,16-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438734
PNG
(CHEMBL2414751)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(18.45,-49.67,;18.43,-51.23,;17.08,-51.99,;17.06,-53.55,;18.41,-54.34,;19.76,-53.56,;20.96,-54.56,;22.49,-54.23,;23.17,-52.83,;22.49,-51.41,;23.5,-50.2,;25.01,-50.45,;25.99,-49.27,;25.44,-47.79,;23.94,-47.58,;22.96,-48.76,;26.44,-46.58,;25.91,-45.15,;26.89,-43.96,;28.39,-44.18,;29.39,-42.99,;30.92,-43.25,;31.46,-44.69,;31.91,-42.04,;33.43,-42.3,;34.11,-43.68,;35.64,-43.46,;35.9,-41.94,;34.54,-41.22,;28.94,-45.65,;27.95,-46.84,;20.99,-51.06,;20.67,-49.54,;19.77,-52.02,)|
Show InChI InChI=1S/C26H33N5O3/c27-24-23-25(29-16-28-24)34-14-13-31(26(23)33)21-11-9-19(10-12-21)18-7-5-17(6-8-18)15-22(32)30-20-3-1-2-4-20/h9-12,16-18,20H,1-8,13-15H2,(H,30,32)(H2,27,28,29)/t17-,18-
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138160
PNG
(CHEMBL3753424)
Show SMILES NC(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN3O/c19-15-7-5-12(6-8-15)16-9-14(10-22-17(16)20)11-1-3-13(4-2-11)18(21)23/h1-10H,(H2,20,22)(H2,21,23)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
TRAF2 and NCK-interacting protein kinase (TNIK)


(Homo sapiens (Human))
BDBM50134771
PNG
(CHEMBL3754515)
Show SMILES Nc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNIK (unknown origin) in presence of ATP (Km)


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50134772
PNG
(CHEMBL3754123)
Show SMILES Nc1ncc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN5/c16-12-3-1-9(2-4-12)13-5-10(6-19-14(13)17)11-7-20-15(18)21-8-11/h1-8H,(H2,17,19)(H2,18,20,21)
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM27947
PNG
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)
Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:19.21,wD:22.25,c:12,(1.74,.99,;.97,2.32,;2.46,2.72,;-.37,1.55,;-1.7,2.32,;-3.03,1.55,;-4.37,2.32,;-4.37,3.86,;-3.03,4.63,;-3.03,6.17,;-1.7,3.86,;-.37,4.63,;.97,3.86,;2.3,4.63,;2.3,6.17,;3.63,6.94,;4.97,6.17,;4.97,4.63,;3.63,3.86,;6.19,6.75,;6.19,8.3,;7.53,9.07,;8.86,8.3,;10.19,9.07,;11.53,8.3,;12.86,9.07,;11.53,6.76,;8.86,6.75,;7.53,5.98,)|
Show InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DGAT1-mediated triglyceride synthesis in human HT-29 cells using [3H]glycerol as substrate after 6 hrs by beta counting


ACS Med Chem Lett 2: 407-412 (2011)


Article DOI: 10.1021/ml200051p
BindingDB Entry DOI: 10.7270/Q2MW2HM6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355145
PNG
(CHEMBL1833980)
Show SMILES Nc1ncnc2OC[C@H](Oc12)c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.19,wD:20.23,8.12,(9.41,-10.55,;9.42,-12.09,;8.09,-12.86,;8.08,-14.41,;9.42,-15.18,;10.76,-14.41,;12.1,-15.18,;13.44,-14.4,;13.44,-12.85,;12.09,-12.07,;10.75,-12.86,;14.76,-12.08,;16.1,-12.84,;17.43,-12.06,;17.41,-10.51,;16.06,-9.76,;14.74,-10.55,;18.73,-9.73,;18.71,-8.2,;20.04,-7.41,;21.38,-8.17,;22.71,-7.39,;24.05,-8.15,;24.06,-9.69,;25.38,-7.36,;21.39,-9.71,;20.07,-10.49,)|
Show InChI InChI=1S/C20H23N3O4/c21-19-18-20(23-11-22-19)26-10-16(27-18)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-17(24)25/h5-8,11-13,16H,1-4,9-10H2,(H,24,25)(H2,21,22,23)/t12-,13-,16-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438743
PNG
(CHEMBL2414687)
Show SMILES C[C@@H]1CN(c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)C(=O)c2c(N)ncnc2O1 |r,wU:1.0,10.10,wD:13.14,(24.81,-45.4,;23.9,-44.15,;24.62,-42.79,;23.98,-41.35,;25.01,-40.18,;26.51,-40.48,;27.52,-39.33,;27.01,-37.84,;25.53,-37.59,;24.52,-38.74,;28.04,-36.67,;27.54,-35.23,;28.55,-34.08,;30.06,-34.35,;31.07,-33.19,;32.58,-33.49,;33.07,-34.94,;33.61,-32.31,;30.55,-35.81,;29.54,-36.97,;22.51,-40.98,;22.22,-39.45,;21.26,-41.89,;19.96,-41.07,;20.02,-39.52,;18.59,-41.78,;18.53,-43.33,;19.84,-44.15,;21.21,-43.43,;22.37,-44.44,)|
Show InChI InChI=1S/C22H26N4O4/c1-13-11-26(22(29)19-20(23)24-12-25-21(19)30-13)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-18(27)28/h6-9,12-15H,2-5,10-11H2,1H3,(H,27,28)(H2,23,24,25)/t13-,14-,15-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human microsomal DGAT-1 expressed in baculovirus infected insect Sf9 cells using [14C]decanoylCoA as substrate after 1.5 hr...


ACS Med Chem Lett 2: 407-412 (2011)


Article DOI: 10.1021/ml200051p
BindingDB Entry DOI: 10.7270/Q2MW2HM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138128
PNG
(CHEMBL3754730)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1cc[nH]c(=O)c1
Show InChI InChI=1S/C16H12ClN3O/c17-13-3-1-10(2-4-13)14-7-12(9-20-16(14)18)11-5-6-19-15(21)8-11/h1-9H,(H2,18,20)(H,19,21)
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MMDB

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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138153
PNG
(CHEMBL3754283)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N)-c1ccc(O)cc1
Show InChI InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)
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n/an/a 21n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438735
PNG
(CHEMBL2414670)
Show SMILES Cc1noc(C[C@H]2CC[C@@H](CC2)c2ccc(cc2)N2CCOc3ncnc(N)c3C2=O)n1 |r,wU:9.12,wD:6.5,(36.55,-43.27,;35.45,-42.18,;35.71,-40.66,;34.32,-39.96,;33.22,-41.07,;31.72,-40.82,;30.73,-42.03,;29.22,-41.78,;28.26,-42.96,;28.81,-44.42,;30.3,-44.64,;31.27,-43.46,;27.82,-45.63,;26.31,-45.38,;25.34,-46.57,;25.88,-48.02,;27.38,-48.24,;28.35,-47.06,;24.9,-49.22,;25.54,-50.6,;24.91,-52.01,;23.38,-52.34,;22.18,-51.36,;20.84,-52.13,;19.5,-51.35,;19.51,-49.8,;20.86,-49.04,;20.86,-47.5,;22.19,-49.82,;23.4,-48.87,;23.07,-47.35,;33.93,-42.42,)|
Show InChI InChI=1S/C23H26N6O3/c1-14-27-19(32-28-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26)/t15-,16-
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n/an/a 23n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438726
PNG
(CHEMBL2414684)
Show SMILES Nc1ccnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(25.66,-48.71,;25.59,-50.24,;24.22,-50.95,;24.14,-52.49,;25.45,-53.32,;26.82,-52.61,;27.98,-53.64,;29.5,-53.36,;30.23,-52,;29.61,-50.57,;30.65,-49.4,;32.14,-49.71,;33.15,-48.57,;32.66,-47.09,;31.18,-46.82,;30.16,-47.95,;33.7,-45.92,;33.22,-44.48,;34.23,-43.34,;35.72,-43.61,;36.75,-42.46,;38.25,-42.77,;39.29,-41.61,;38.74,-44.22,;36.2,-45.09,;35.19,-46.23,;28.14,-50.17,;27.87,-48.65,;26.89,-51.08,)|
Show InChI InChI=1S/C22H25N3O4/c23-18-9-10-24-21-20(18)22(28)25(11-12-29-21)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-19(26)27/h5-10,14-15H,1-4,11-13H2,(H2,23,24)(H,26,27)/t14-,15-
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n/an/a 23n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438737
PNG
(CHEMBL2414668)
Show SMILES CC(C)(O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:8.11,wD:5.4,(35.63,-43.7,;35.14,-42.24,;36.17,-41.09,;36.63,-42.63,;33.64,-41.93,;32.61,-43.1,;31.12,-42.8,;30.1,-43.94,;30.6,-45.42,;32.08,-45.69,;33.1,-44.55,;29.56,-46.59,;28.07,-46.29,;27.05,-47.44,;27.54,-48.91,;29.04,-49.19,;30.05,-48.04,;26.52,-50.06,;27.13,-51.49,;26.4,-52.84,;24.87,-53.12,;23.72,-52.1,;22.34,-52.82,;21.04,-51.99,;21.11,-50.45,;22.47,-49.73,;22.54,-48.19,;23.78,-50.56,;25.03,-49.66,;24.75,-48.13,)|
Show InChI InChI=1S/C23H30N4O3/c1-23(2,29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-11-12-30-21-19(22(27)28)20(24)25-14-26-21/h7-10,14-16,29H,3-6,11-13H2,1-2H3,(H2,24,25,26)/t15-,16-
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n/an/a 25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438712
PNG
(CHEMBL2414697)
Show SMILES CN(CC(O)=O)C(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:12.15,wD:9.8,(30.02,-40.47,;28.5,-40.16,;28.01,-38.69,;29.03,-37.54,;30.54,-37.84,;28.54,-36.06,;27.48,-41.32,;27.98,-42.8,;25.97,-41.01,;24.93,-42.19,;23.45,-41.92,;22.44,-43.07,;22.92,-44.51,;24.42,-44.82,;25.44,-43.67,;21.88,-45.69,;22.38,-47.18,;21.37,-48.32,;19.87,-48.02,;19.39,-46.57,;20.4,-45.43,;18.83,-49.2,;19.46,-50.64,;18.73,-52,;17.2,-52.28,;16.04,-51.26,;14.67,-51.98,;13.35,-51.15,;13.43,-49.6,;14.79,-48.88,;14.86,-47.34,;16.1,-49.72,;17.35,-48.8,;17.07,-47.28,)|
Show InChI InChI=1S/C24H29N5O5/c1-28(13-20(31)32)19(30)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-34-23-21(24(29)33)22(25)26-14-27-23/h6-9,14-16H,2-5,10-13H2,1H3,(H,31,32)(H2,25,26,27)/t15-,16-
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n/an/a 26n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438724
PNG
(CHEMBL2414696)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CCC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(10.74,-43.8,;10.71,-45.35,;9.35,-46.09,;9.32,-47.63,;10.64,-48.44,;12,-47.69,;13.18,-48.7,;14.7,-48.38,;15.4,-47,;14.74,-45.58,;15.76,-44.38,;17.26,-44.66,;18.25,-43.5,;17.73,-42.02,;16.23,-41.78,;15.24,-42.95,;18.74,-40.83,;18.22,-39.39,;19.21,-38.22,;20.71,-38.46,;21.72,-37.27,;23.23,-37.55,;24.23,-36.37,;25.75,-36.65,;23.71,-34.91,;21.23,-39.93,;20.24,-41.1,;13.26,-45.22,;12.96,-43.7,;12.03,-46.15,)|
Show InChI InChI=1S/C22H26N4O4/c23-20-19-21(25-13-24-20)30-12-11-26(22(19)29)17-8-6-16(7-9-17)15-4-1-14(2-5-15)3-10-18(27)28/h6-9,13-15H,1-5,10-12H2,(H,27,28)(H2,23,24,25)/t14-,15-
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n/an/a 31n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438722
PNG
(CHEMBL2414685)
Show SMILES CC1(C)CN(c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)C(=O)c2c(N)ncnc2O1 |r,wU:11.11,wD:14.15,(25.71,-50.99,;24.21,-50.62,;24.18,-52.16,;24.9,-49.24,;24.24,-47.82,;25.24,-46.63,;26.75,-46.9,;27.73,-45.73,;27.2,-44.26,;25.71,-44.03,;24.73,-45.2,;28.2,-43.07,;27.67,-41.64,;28.65,-40.47,;30.15,-40.7,;31.14,-39.52,;32.66,-39.79,;33.66,-38.6,;33.19,-41.23,;30.68,-42.17,;29.7,-43.33,;22.76,-47.47,;22.45,-45.96,;21.54,-48.41,;20.22,-47.62,;20.25,-46.08,;18.87,-48.36,;18.83,-49.91,;20.16,-50.7,;21.52,-49.95,;22.7,-50.94,)|
Show InChI InChI=1S/C23H28N4O4/c1-23(2)12-27(22(30)19-20(24)25-13-26-21(19)31-23)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(28)29/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,28,29)(H2,24,25,26)/t14-,15-
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n/an/a 32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438744
PNG
(CHEMBL2414700)
Show SMILES NC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:7.10,wD:4.3,(38.2,-37.65,;37.22,-38.85,;37.76,-40.29,;35.69,-38.61,;34.72,-39.81,;33.22,-39.6,;32.26,-40.78,;32.8,-42.2,;34.3,-42.45,;35.27,-41.26,;31.81,-43.41,;32.37,-44.88,;31.41,-46.06,;29.91,-45.81,;29.36,-44.39,;30.32,-43.21,;28.92,-47.03,;29.6,-48.43,;28.93,-49.82,;27.42,-50.17,;26.22,-49.19,;24.88,-49.96,;23.54,-49.18,;23.55,-47.64,;24.88,-46.88,;24.89,-45.33,;26.22,-47.65,;27.43,-46.69,;27.09,-45.19,)|
Show InChI InChI=1S/C21H25N5O3/c22-17(27)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)26-9-10-29-20-18(21(26)28)19(23)24-12-25-20/h5-8,12-14H,1-4,9-11H2,(H2,22,27)(H2,23,24,25)/t13-,14-
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n/an/a 32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438745
PNG
(CHEMBL2414699)
Show SMILES COC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:8.11,wD:5.4,(26.42,-40.68,;24.89,-40.46,;24.32,-39.03,;25.27,-37.83,;22.8,-38.81,;21.82,-40.05,;20.3,-39.83,;19.34,-41.03,;19.93,-42.49,;21.42,-42.68,;22.38,-41.48,;18.94,-43.73,;17.42,-43.5,;16.46,-44.71,;17.03,-46.16,;18.55,-46.36,;19.51,-45.16,;16.07,-47.38,;16.77,-48.78,;16.1,-50.19,;14.59,-50.56,;13.37,-49.59,;12.03,-50.39,;10.67,-49.62,;10.65,-48.07,;11.99,-47.27,;11.98,-45.72,;13.35,-48.04,;14.55,-47.05,;14.19,-45.54,)|
Show InChI InChI=1S/C22H26N4O4/c1-29-18(27)12-14-2-4-15(5-3-14)16-6-8-17(9-7-16)26-10-11-30-21-19(22(26)28)20(23)24-13-25-21/h6-9,13-15H,2-5,10-12H2,1H3,(H2,23,24,25)/t14-,15-
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n/an/a 34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50355144
PNG
(CHEMBL1834554)
Show SMILES Nc1ncnc2OC[C@@H](Oc12)c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.19,8.12,wD:20.23,(-9.01,-11.21,;-9,-12.75,;-10.33,-13.52,;-10.33,-15.06,;-9,-15.83,;-7.66,-15.07,;-6.32,-15.83,;-4.98,-15.05,;-4.98,-13.5,;-6.33,-12.72,;-7.67,-13.51,;-3.65,-12.74,;-2.32,-13.49,;-.99,-12.71,;-1.01,-11.17,;-2.36,-10.41,;-3.68,-11.2,;.31,-10.39,;.29,-8.85,;1.62,-8.07,;2.96,-8.82,;4.29,-8.04,;5.63,-8.8,;5.64,-10.34,;6.96,-8.02,;2.98,-10.36,;1.66,-11.14,)|
Show InChI InChI=1S/C20H23N3O4/c21-19-18-20(23-11-22-19)26-10-16(27-18)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-17(24)25/h5-8,11-13,16H,1-4,9-10H2,(H,24,25)(H2,21,22,23)/t12-,13-,16-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay


Bioorg Med Chem Lett 21: 6122-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.028
BindingDB Entry DOI: 10.7270/Q2MK6D9B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438744
PNG
(CHEMBL2414700)
Show SMILES NC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:7.10,wD:4.3,(38.2,-37.65,;37.22,-38.85,;37.76,-40.29,;35.69,-38.61,;34.72,-39.81,;33.22,-39.6,;32.26,-40.78,;32.8,-42.2,;34.3,-42.45,;35.27,-41.26,;31.81,-43.41,;32.37,-44.88,;31.41,-46.06,;29.91,-45.81,;29.36,-44.39,;30.32,-43.21,;28.92,-47.03,;29.6,-48.43,;28.93,-49.82,;27.42,-50.17,;26.22,-49.19,;24.88,-49.96,;23.54,-49.18,;23.55,-47.64,;24.88,-46.88,;24.89,-45.33,;26.22,-47.65,;27.43,-46.69,;27.09,-45.19,)|
Show InChI InChI=1S/C21H25N5O3/c22-17(27)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)26-9-10-29-20-18(21(26)28)19(23)24-12-25-20/h5-8,12-14H,1-4,9-11H2,(H2,22,27)(H2,23,24,25)/t13-,14-
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n/an/a 34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438730
PNG
(CHEMBL2414675)
Show SMILES Cc1noc(CC[C@H]2CC[C@@H](CC2)c2ccc(cc2)N2CCOc3ncnc(N)c3C2=O)n1 |r,wU:10.13,wD:7.6,(40.74,-42.42,;39.26,-42.85,;38.05,-41.9,;36.77,-42.77,;37.22,-44.27,;36.25,-45.5,;34.74,-45.28,;33.77,-46.51,;32.26,-46.28,;31.32,-47.48,;31.9,-48.94,;33.39,-49.12,;34.34,-47.92,;30.94,-50.16,;29.42,-49.94,;28.48,-51.14,;29.05,-52.58,;30.56,-52.78,;31.5,-51.58,;28.09,-53.79,;28.79,-55.18,;28.14,-56.58,;26.64,-56.95,;25.42,-55.99,;24.09,-56.78,;22.74,-56.03,;22.72,-54.49,;24.05,-53.7,;24.03,-52.16,;25.4,-54.45,;26.59,-53.47,;26.22,-51.97,;38.74,-44.3,)|
Show InChI InChI=1S/C24H28N6O3/c1-15-28-20(33-29-15)11-4-16-2-5-17(6-3-16)18-7-9-19(10-8-18)30-12-13-32-23-21(24(30)31)22(25)26-14-27-23/h7-10,14,16-17H,2-6,11-13H2,1H3,(H2,25,26,27)/t16-,17-
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n/an/a 37n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438731
PNG
(CHEMBL2414669)
Show SMILES CC(C)(N)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:8.11,wD:5.4,(38.06,-43.71,;37.56,-42.25,;38.58,-41.09,;39.04,-42.64,;36.07,-41.95,;35.03,-43.12,;33.53,-42.83,;32.52,-43.97,;33.02,-45.46,;34.51,-45.72,;35.52,-44.57,;31.99,-46.63,;30.49,-46.33,;29.47,-47.49,;29.97,-48.96,;31.47,-49.23,;32.48,-48.08,;28.95,-50.12,;29.57,-51.55,;28.84,-52.91,;27.32,-53.2,;26.15,-52.17,;24.77,-52.9,;23.47,-52.08,;23.53,-50.52,;24.9,-49.81,;24.96,-48.26,;26.21,-50.64,;27.46,-49.72,;27.18,-48.2,)|
Show InChI InChI=1S/C23H31N5O2/c1-23(2,25)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-30-21-19(22(28)29)20(24)26-14-27-21/h7-10,14-16H,3-6,11-13,25H2,1-2H3,(H2,24,26,27)/t15-,16-
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438733
PNG
(CHEMBL2414667)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC#N)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(28.43,-50.53,;28.37,-52.07,;27.01,-52.81,;26.96,-54.35,;28.27,-55.17,;29.63,-54.44,;30.8,-55.45,;32.31,-55.15,;33.03,-53.79,;32.4,-52.36,;33.42,-51.18,;34.91,-51.47,;35.91,-50.32,;35.41,-48.84,;33.93,-48.59,;32.93,-49.74,;36.43,-47.66,;35.94,-46.22,;36.94,-45.07,;38.43,-45.32,;39.44,-44.16,;40.96,-44.45,;42.47,-44.74,;38.94,-46.8,;37.93,-47.95,;30.93,-51.98,;30.63,-50.46,;29.68,-52.89,)|
Show InChI InChI=1S/C21H23N5O2/c22-10-9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26-11-12-28-20-18(21(26)27)19(23)24-13-25-20/h5-8,13-15H,1-4,9,11-12H2,(H2,23,24,25)/t14-,15-
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n/an/a 41n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438723
PNG
(CHEMBL2414691)
Show SMILES CC(C)(C)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O
Show InChI InChI=1S/C17H20N4O2/c1-17(2,3)11-4-6-12(7-5-11)21-8-9-23-15-13(16(21)22)14(18)19-10-20-15/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20)
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n/an/a 43n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438736
PNG
(CHEMBL2414678)
Show SMILES Cc1nc(N)c2c(OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C2=O)n1 |r,wU:17.17,wD:20.21,(19.91,-46.4,;21.27,-45.67,;21.32,-44.12,;22.68,-43.39,;22.73,-41.85,;23.99,-44.21,;23.95,-45.74,;25.12,-46.75,;26.64,-46.45,;27.35,-45.08,;26.71,-43.66,;27.73,-42.47,;29.23,-42.76,;30.23,-41.6,;29.71,-40.12,;28.22,-39.87,;27.23,-41.03,;30.73,-38.94,;30.23,-37.5,;31.23,-36.34,;32.72,-36.6,;33.73,-35.42,;35.24,-35.71,;35.75,-37.16,;36.26,-34.54,;33.23,-38.06,;32.23,-39.22,;25.23,-43.28,;24.94,-41.76,;22.58,-46.48,)|
Show InChI InChI=1S/C22H26N4O4/c1-13-24-20(23)19-21(25-13)30-11-10-26(22(19)29)17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-18(27)28/h6-9,14-15H,2-5,10-12H2,1H3,(H,27,28)(H2,23,24,25)/t14-,15-
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n/an/a 44n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438725
PNG
(CHEMBL2414652)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(=O)N4CCCC4)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(21.03,-46.19,;21.01,-47.73,;19.67,-48.48,;19.65,-50.03,;20.99,-50.81,;22.33,-50.05,;23.52,-51.03,;25.04,-50.71,;25.72,-49.32,;25.04,-47.91,;26.04,-46.71,;27.54,-46.96,;28.51,-45.79,;27.97,-44.32,;26.48,-44.11,;25.51,-45.28,;28.96,-43.12,;28.43,-41.7,;29.4,-40.52,;30.9,-40.74,;31.88,-39.55,;33.4,-39.81,;33.94,-41.25,;34.39,-38.62,;35.93,-38.71,;36.51,-37.26,;35.31,-36.27,;34,-37.1,;31.44,-42.2,;30.46,-43.38,;23.56,-47.57,;23.23,-46.06,;22.34,-48.52,)|
Show InChI InChI=1S/C25H31N5O3/c26-23-22-24(28-16-27-23)33-14-13-30(25(22)32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-21(31)29-11-1-2-12-29/h7-10,16-18H,1-6,11-15H2,(H2,26,27,28)/t17-,18-
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n/an/a 45n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138158
PNG
(CHEMBL3752854)
Show SMILES COc1ccc(cc1)-c1cncc(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C19H16N2O2/c1-23-18-8-6-14(7-9-18)17-10-16(11-21-12-17)13-2-4-15(5-3-13)19(20)22/h2-12H,1H3,(H2,20,22)
PDB
MMDB

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n/an/a 45n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50134774
PNG
(CHEMBL3754588)
Show SMILES NC(=O)c1ccc(cc1)-c1cncc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClN2O/c19-17-7-5-13(6-8-17)16-9-15(10-21-11-16)12-1-3-14(4-2-12)18(20)22/h1-11H,(H2,20,22)
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MMDB

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n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138162
PNG
(CHEMBL3752433)
Show SMILES NC(=O)c1ccc(cc1)-c1cncc(c1)-c1ccc(OC2CC2)cc1
Show InChI InChI=1S/C21H18N2O2/c22-21(24)16-3-1-14(2-4-16)17-11-18(13-23-12-17)15-5-7-19(8-6-15)25-20-9-10-20/h1-8,11-13,20H,9-10H2,(H2,22,24)
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n/an/a 48n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438732
PNG
(CHEMBL2414656)
Show SMILES COC1CCN(CC1)C(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:14.18,wD:11.11,(50.69,-40.93,;49.17,-40.68,;48.17,-41.89,;46.66,-41.63,;45.68,-42.82,;46.22,-44.29,;47.73,-44.51,;48.71,-43.33,;45.22,-45.51,;45.76,-46.95,;43.71,-45.25,;42.71,-46.47,;41.19,-46.22,;40.21,-47.4,;40.76,-48.87,;42.26,-49.09,;43.23,-47.91,;39.75,-50.09,;38.24,-49.84,;37.25,-51.03,;37.8,-52.48,;39.31,-52.71,;40.29,-51.53,;36.8,-53.69,;37.47,-55.1,;36.78,-56.5,;35.26,-56.83,;34.06,-55.83,;32.7,-56.61,;31.36,-55.82,;31.37,-54.26,;32.73,-53.49,;32.75,-51.94,;34.07,-54.29,;35.3,-53.33,;34.97,-51.8,)|
Show InChI InChI=1S/C27H35N5O4/c1-35-22-10-12-31(13-11-22)23(33)16-18-2-4-19(5-3-18)20-6-8-21(9-7-20)32-14-15-36-26-24(27(32)34)25(28)29-17-30-26/h6-9,17-19,22H,2-5,10-16H2,1H3,(H2,28,29,30)/t18-,19-
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n/an/a 50n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438737
PNG
(CHEMBL2414668)
Show SMILES CC(C)(O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)N1CCOc2ncnc(N)c2C1=O |r,wU:8.11,wD:5.4,(35.63,-43.7,;35.14,-42.24,;36.17,-41.09,;36.63,-42.63,;33.64,-41.93,;32.61,-43.1,;31.12,-42.8,;30.1,-43.94,;30.6,-45.42,;32.08,-45.69,;33.1,-44.55,;29.56,-46.59,;28.07,-46.29,;27.05,-47.44,;27.54,-48.91,;29.04,-49.19,;30.05,-48.04,;26.52,-50.06,;27.13,-51.49,;26.4,-52.84,;24.87,-53.12,;23.72,-52.1,;22.34,-52.82,;21.04,-51.99,;21.11,-50.45,;22.47,-49.73,;22.54,-48.19,;23.78,-50.56,;25.03,-49.66,;24.75,-48.13,)|
Show InChI InChI=1S/C23H30N4O3/c1-23(2,29)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-11-12-30-21-19(22(27)28)20(24)25-14-26-21/h7-10,14-16,29H,3-6,11-13H2,1-2H3,(H2,24,25,26)/t15-,16-
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n/an/a 54n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438721
PNG
(CHEMBL2414653)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(=O)N4CC[C@@H](O)C4)CC3)C(=O)c12 |r,wU:16.16,wD:26.27,19.20,(19.71,-48.18,;19.76,-49.73,;18.45,-50.55,;18.5,-52.09,;19.87,-52.82,;21.18,-51.99,;22.42,-52.92,;23.92,-52.52,;24.53,-51.1,;23.81,-49.73,;24.74,-48.5,;24.14,-47.07,;25.06,-45.84,;26.57,-46.03,;27.17,-47.43,;26.26,-48.65,;27.51,-44.78,;26.9,-43.34,;27.82,-42.12,;29.33,-42.3,;30.27,-41.05,;31.78,-41.23,;32.38,-42.64,;32.72,-39.99,;34.25,-39.98,;34.73,-38.52,;33.5,-37.6,;33.51,-36.06,;32.24,-38.5,;29.93,-43.7,;29.01,-44.92,;22.3,-49.44,;21.9,-47.96,;21.13,-50.45,)|
Show InChI InChI=1S/C25H31N5O4/c26-23-22-24(28-15-27-23)34-12-11-30(25(22)33)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-21(32)29-10-9-20(31)14-29/h5-8,15-17,20,31H,1-4,9-14H2,(H2,26,27,28)/t16-,17-,20-/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438736
PNG
(CHEMBL2414678)
Show SMILES Cc1nc(N)c2c(OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C2=O)n1 |r,wU:17.17,wD:20.21,(19.91,-46.4,;21.27,-45.67,;21.32,-44.12,;22.68,-43.39,;22.73,-41.85,;23.99,-44.21,;23.95,-45.74,;25.12,-46.75,;26.64,-46.45,;27.35,-45.08,;26.71,-43.66,;27.73,-42.47,;29.23,-42.76,;30.23,-41.6,;29.71,-40.12,;28.22,-39.87,;27.23,-41.03,;30.73,-38.94,;30.23,-37.5,;31.23,-36.34,;32.72,-36.6,;33.73,-35.42,;35.24,-35.71,;35.75,-37.16,;36.26,-34.54,;33.23,-38.06,;32.23,-39.22,;25.23,-43.28,;24.94,-41.76,;22.58,-46.48,)|
Show InChI InChI=1S/C22H26N4O4/c1-13-24-20(23)19-21(25-13)30-11-10-26(22(19)29)17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-18(27)28/h6-9,14-15H,2-5,10-12H2,1H3,(H,27,28)(H2,23,24,25)/t14-,15-
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n/an/a 59n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438735
PNG
(CHEMBL2414670)
Show SMILES Cc1noc(C[C@H]2CC[C@@H](CC2)c2ccc(cc2)N2CCOc3ncnc(N)c3C2=O)n1 |r,wU:9.12,wD:6.5,(36.55,-43.27,;35.45,-42.18,;35.71,-40.66,;34.32,-39.96,;33.22,-41.07,;31.72,-40.82,;30.73,-42.03,;29.22,-41.78,;28.26,-42.96,;28.81,-44.42,;30.3,-44.64,;31.27,-43.46,;27.82,-45.63,;26.31,-45.38,;25.34,-46.57,;25.88,-48.02,;27.38,-48.24,;28.35,-47.06,;24.9,-49.22,;25.54,-50.6,;24.91,-52.01,;23.38,-52.34,;22.18,-51.36,;20.84,-52.13,;19.5,-51.35,;19.51,-49.8,;20.86,-49.04,;20.86,-47.5,;22.19,-49.82,;23.4,-48.87,;23.07,-47.35,;33.93,-42.42,)|
Show InChI InChI=1S/C23H26N6O3/c1-14-27-19(32-28-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26)/t15-,16-
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438727
PNG
(CHEMBL2414654)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(=O)N4CCOCC4)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(26.47,-50.14,;26.49,-51.7,;25.15,-52.5,;25.18,-54.05,;26.53,-54.81,;27.88,-54.01,;29.1,-54.96,;30.61,-54.6,;31.26,-53.18,;30.57,-51.79,;31.53,-50.57,;30.95,-49.12,;31.9,-47.91,;33.42,-48.13,;34,-49.55,;33.05,-50.76,;34.4,-46.89,;33.81,-45.43,;34.76,-44.22,;36.28,-44.44,;37.25,-43.2,;38.77,-43.42,;39.34,-44.85,;39.75,-42.18,;39.16,-40.72,;40.11,-39.51,;41.63,-39.73,;42.2,-41.16,;41.25,-42.36,;36.85,-45.87,;35.9,-47.07,;29.05,-51.47,;28.68,-49.96,;27.85,-52.45,)|
Show InChI InChI=1S/C25H31N5O4/c26-23-22-24(28-16-27-23)34-14-11-30(25(22)32)20-7-5-19(6-8-20)18-3-1-17(2-4-18)15-21(31)29-9-12-33-13-10-29/h5-8,16-18H,1-4,9-15H2,(H2,26,27,28)/t17-,18-
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addi...


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50363956
PNG
(CHEMBL1952025)
Show SMILES Nc1ncnc2CCN(C(=O)c12)c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:18.20,wD:21.24,(26.2,1.37,;26.2,-.17,;24.87,-.94,;24.87,-2.48,;26.21,-3.25,;27.53,-2.49,;28.87,-3.26,;30.21,-2.49,;30.22,-.94,;28.87,-.15,;28.87,1.38,;27.54,-.93,;31.55,-.18,;32.88,-.95,;34.21,-.19,;34.22,1.35,;32.88,2.13,;31.55,1.36,;35.56,2.12,;35.56,3.65,;36.9,4.42,;38.23,3.64,;39.57,4.4,;40.89,3.63,;40.89,2.09,;42.23,4.39,;38.22,2.1,;36.89,1.34,)|
Show InChI InChI=1S/C21H24N4O3/c22-20-19-17(23-12-24-20)9-10-25(21(19)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human microsomal DGAT-1 expressed in baculovirus infected insect Sf9 cells using [14C]decanoylCoA as substrate after 1.5 hr...


ACS Med Chem Lett 2: 407-412 (2011)


Article DOI: 10.1021/ml200051p
BindingDB Entry DOI: 10.7270/Q2MW2HM6
More data for this
Ligand-Target Pair
Diacyl Glycerolacyltransferase 1 (DGAT-1)


(Rattus norvegicus (rat))
BDBM50355142
PNG
(CHEMBL1835919)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(-8.41,-1.48,;-8.4,-3.02,;-9.73,-3.79,;-9.73,-5.34,;-8.4,-6.11,;-7.06,-5.34,;-5.73,-6.38,;-4.15,-6.01,;-3.48,-4.52,;-4.27,-3.04,;-3.51,-1.7,;-1.98,-1.68,;-1.22,-.34,;-2.01,.98,;-3.56,.96,;-4.3,-.39,;-1.26,2.32,;-2.05,3.64,;-1.29,4.98,;.25,5,;1.01,6.34,;2.55,6.36,;3.33,5.03,;3.3,7.7,;1.03,3.67,;.28,2.34,;-5.83,-2.78,;-6.22,-1.29,;-7.07,-3.79,)|
Show InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat DGAT-1


ACS Med Chem Lett 2: 407-412 (2011)


Article DOI: 10.1021/ml200051p
BindingDB Entry DOI: 10.7270/Q2MW2HM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM50138155
PNG
(CHEMBL3754304)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C19H17N3O3S/c1-26(24,25)16-8-6-13(7-9-16)17-10-15(11-22-18(17)20)12-2-4-14(5-3-12)19(21)23/h2-11H,1H3,(H2,20,22)(H2,21,23)
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n/an/a 64n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay


ACS Med Chem Lett 6: 1128-33 (2015)


BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50438734
PNG
(CHEMBL2414751)
Show SMILES Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)C(=O)c12 |r,wU:16.16,wD:19.20,(18.45,-49.67,;18.43,-51.23,;17.08,-51.99,;17.06,-53.55,;18.41,-54.34,;19.76,-53.56,;20.96,-54.56,;22.49,-54.23,;23.17,-52.83,;22.49,-51.41,;23.5,-50.2,;25.01,-50.45,;25.99,-49.27,;25.44,-47.79,;23.94,-47.58,;22.96,-48.76,;26.44,-46.58,;25.91,-45.15,;26.89,-43.96,;28.39,-44.18,;29.39,-42.99,;30.92,-43.25,;31.46,-44.69,;31.91,-42.04,;33.43,-42.3,;34.11,-43.68,;35.64,-43.46,;35.9,-41.94,;34.54,-41.22,;28.94,-45.65,;27.95,-46.84,;20.99,-51.06,;20.67,-49.54,;19.77,-52.02,)|
Show InChI InChI=1S/C26H33N5O3/c27-24-23-25(29-16-28-24)34-14-13-31(26(23)33)21-11-9-19(10-12-21)18-7-5-17(6-8-18)15-22(32)30-20-3-1-2-4-20/h9-12,16-18,20H,1-8,13-15H2,(H,30,32)(H2,27,28,29)/t17-,18-
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n/an/a 64n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry


Bioorg Med Chem 21: 5081-97 (2013)


Article DOI: 10.1016/j.bmc.2013.06.045
BindingDB Entry DOI: 10.7270/Q26111RG
More data for this
Ligand-Target Pair
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