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Compile Data Set for Download or QSAR

Found 689 hits with Last Name = 'madeira' and Initial = 'm'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021345
PNG
(CHEMBL3287928)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nn(cc1Sc1ccc(Cl)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H16ClFN2O2S2/c1-30(27,28)20-12-2-15(3-13-20)22-21(29-19-10-4-16(23)5-11-19)14-26(25-22)18-8-6-17(24)7-9-18/h2-14H,1H3
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637n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021331
PNG
(CHEMBL3287930)
Show SMILES CC(C)(O)c1cnc(cn1)-c1nn(cc1Sc1ccc(Cl)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H18ClFN4OS/c1-22(2,29)20-12-25-18(11-26-20)21-19(30-17-9-3-14(23)4-10-17)13-28(27-21)16-7-5-15(24)6-8-16/h3-13,29H,1-2H3
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740n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50350538
PNG
(CHEMBL1812717)
Show SMILES CC(C)(O)c1ccc(cn1)-c1nc(oc1Sc1ccc(Cl)cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3
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1.25E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021346
PNG
(CHEMBL3287926)
Show SMILES Clc1ccc(Sc2c[nH]nc2-c2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C17H13ClN2O2S/c18-12-2-4-13(5-3-12)23-16-10-19-20-17(16)11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9-10H,7-8H2,(H,19,20)
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1.54E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021329
PNG
(CHEMBL3287932)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(oc1Sc1ccc(Cl)cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H14ClFN2O3S2/c1-30(26,27)17-9-4-13(5-10-17)19-21(29-18-11-6-15(22)12-24-18)28-20(25-19)14-2-7-16(23)8-3-14/h2-12H,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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3.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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4.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021344
PNG
(CHEMBL3287929)
Show SMILES Clc1ccc(Sc2cn(nc2-c2ccc(cc2)-c2ncon2)-c2cccnc2)cc1
Show InChI InChI=1S/C22H14ClN5OS/c23-17-7-9-19(10-8-17)30-20-13-28(18-2-1-11-24-12-18)26-21(20)15-3-5-16(6-4-15)22-25-14-29-27-22/h1-14H
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5.21E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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7.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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8.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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9.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031506
PNG
(CHEMBL3342772)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021334
PNG
(CHEMBL3287931)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(oc1Sc1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C22H16ClNO3S2/c1-29(25,26)19-13-7-15(8-14-19)20-22(28-18-11-9-17(23)10-12-18)27-21(24-20)16-5-3-2-4-6-16/h2-14H,1H3
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2.85E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021330
PNG
(CHEMBL3287927)
Show SMILES Clc1ccc(Sc2cn(nc2-c2ccc3OCCOc3c2)-c2ccccc2)cc1
Show InChI InChI=1S/C23H17ClN2O2S/c24-17-7-9-19(10-8-17)29-22-15-26(18-4-2-1-3-5-18)25-23(22)16-6-11-20-21(14-16)28-13-12-27-20/h1-11,14-15H,12-13H2
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>3.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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>6.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50277511
PNG
(3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:22|
Show InChI InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 56: 5940-8 (2014)


Article DOI: 10.1021/jm400751p
BindingDB Entry DOI: 10.7270/Q2ZW1N9J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50437205
PNG
(CHEMBL2402572)
Show SMILES Cc1ccccc1[C@H]1[C@@H]2CN(C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(O)co1 |r|
Show InChI InChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,14,16,21-23,25,37-38H,6-7,11-13H2,1H3/t16-,21-,22+,23-,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 56: 5940-8 (2014)


Article DOI: 10.1021/jm400751p
BindingDB Entry DOI: 10.7270/Q2ZW1N9J
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434318
PNG
(CHEMBL2386566)
Show SMILES CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H22ClN3OS/c1-25(2)21(27)19-12-18(19)14-4-6-15(7-5-14)20-22(26(3)13-24-20)28-17-10-8-16(23)9-11-17/h4-11,13,18-19H,12H2,1-3H3/t18-,19+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434329
PNG
(CHEMBL2386554)
Show SMILES Cn1cc(Sc2ccc(Cl)cc2)c(n1)-c1ccc2ccc(nc2c1)C(N)=O
Show InChI InChI=1S/C20H15ClN4OS/c1-25-11-18(27-15-7-5-14(21)6-8-15)19(24-25)13-3-2-12-4-9-16(20(22)26)23-17(12)10-13/h2-11H,1H3,(H2,22,26)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434316
PNG
(CHEMBL2386568)
Show SMILES CNC(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H20ClN3OS/c1-23-20(26)18-11-17(18)13-3-5-14(6-4-13)19-21(25(2)12-24-19)27-16-9-7-15(22)8-10-16/h3-10,12,17-18H,11H2,1-2H3,(H,23,26)/t17-,18+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434329
PNG
(CHEMBL2386554)
Show SMILES Cn1cc(Sc2ccc(Cl)cc2)c(n1)-c1ccc2ccc(nc2c1)C(N)=O
Show InChI InChI=1S/C20H15ClN4OS/c1-25-11-18(27-15-7-5-14(21)6-8-15)19(24-25)13-3-2-12-4-9-16(20(22)26)23-17(12)10-13/h2-11H,1H3,(H2,22,26)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434318
PNG
(CHEMBL2386566)
Show SMILES CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H22ClN3OS/c1-25(2)21(27)19-12-18(19)14-4-6-15(7-5-14)20-22(26(3)13-24-20)28-17-10-8-16(23)9-11-17/h4-11,13,18-19H,12H2,1-3H3/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394612
PNG
(CHEMBL2164581)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(CO)n3)c12)C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O4S/c1-25(2,3)16-8-10-17(11-9-16)39(36,37)34-13-15-7-12-20(26(27,28)29)31-23(15)30-19-6-4-5-18(22(19)34)24-32-21(14-35)38-33-24/h4-12,35H,13-14H2,1-3H3,(H,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50437205
PNG
(CHEMBL2402572)
Show SMILES Cc1ccccc1[C@H]1[C@@H]2CN(C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(O)co1 |r|
Show InChI InChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,14,16,21-23,25,37-38H,6-7,11-13H2,1H3/t16-,21-,22+,23-,25+/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of human serum


J Med Chem 56: 5940-8 (2014)


Article DOI: 10.1021/jm400751p
BindingDB Entry DOI: 10.7270/Q2ZW1N9J
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394616
PNG
(CHEMBL2164577)
Show SMILES Cn1cc(cn1)-c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C27H26F3N5O2S/c1-26(2,3)19-9-11-20(12-10-19)38(36,37)35-16-17-8-13-23(27(28,29)30)33-25(17)32-22-7-5-6-21(24(22)35)18-14-31-34(4)15-18/h5-15H,16H2,1-4H3,(H,32,33)
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n/an/a 0.760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434317
PNG
(CHEMBL2386567)
Show SMILES Cn1cnc(c1Sc1ccc(Cl)cc1)-c1ccc(cc1)[C@H]1C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C20H18ClN3OS/c1-24-11-23-18(20(24)26-15-8-6-14(21)7-9-15)13-4-2-12(3-5-13)16-10-17(16)19(22)25/h2-9,11,16-17H,10H2,1H3,(H2,22,25)/t16-,17+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394609
PNG
(CHEMBL2164223)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(n3)C(C)(C)O)c12)C(F)(F)F
Show InChI InChI=1S/C28H28F3N5O4S/c1-26(2,3)17-10-12-18(13-11-17)41(38,39)36-15-16-9-14-21(28(29,30)31)33-23(16)32-20-8-6-7-19(22(20)36)24-34-25(40-35-24)27(4,5)37/h6-14,37H,15H2,1-5H3,(H,32,33)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434313
PNG
(CHEMBL2386571)
Show SMILES CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434315
PNG
(CHEMBL2386569)
Show SMILES Cn1cnc(c1Sc1ccc(Cl)cc1)-c1ccc(cc1)[C@H]1C[C@@H]1C(=O)NCCF |r|
Show InChI InChI=1S/C22H21ClFN3OS/c1-27-13-26-20(22(27)29-17-8-6-16(23)7-9-17)15-4-2-14(3-5-15)18-12-19(18)21(28)25-11-10-24/h2-9,13,18-19H,10-12H2,1H3,(H,25,28)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50437388
PNG
(CHEMBL3037924)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)|
Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434314
PNG
(CHEMBL2386570)
Show SMILES CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H23ClFN3OS/c1-27(12-11-25)22(29)20-13-19(20)15-3-5-16(6-4-15)21-23(28(2)14-26-21)30-18-9-7-17(24)8-10-18/h3-10,14,19-20H,11-13H2,1-2H3/t19-,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437388
PNG
(CHEMBL3037924)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)|
Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434322
PNG
(CHEMBL2386562)
Show SMILES CNC(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C20H19ClN4OS/c1-22-19(26)16-9-15(16)12-3-5-13(6-4-12)18-20(25(2)11-24-18)27-17-8-7-14(21)10-23-17/h3-8,10-11,15-16H,9H2,1-2H3,(H,22,26)/t15-,16+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394613
PNG
(CHEMBL2164580)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3ncon3)c12)C(F)(F)F
Show InChI InChI=1S/C25H22F3N5O3S/c1-24(2,3)16-8-10-17(11-9-16)37(34,35)33-13-15-7-12-20(25(26,27)28)31-22(15)30-19-6-4-5-18(21(19)33)23-29-14-36-32-23/h4-12,14H,13H2,1-3H3,(H,30,31)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394611
PNG
(CHEMBL2164582)
Show SMILES C[C@H](O)c1nc(no1)-c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F3N5O4S/c1-15(36)25-33-24(34-39-25)19-6-5-7-20-22(19)35(14-16-8-13-21(27(28,29)30)32-23(16)31-20)40(37,38)18-11-9-17(10-12-18)26(2,3)4/h5-13,15,36H,14H2,1-4H3,(H,31,32)/t15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437386
PNG
(CHEMBL2408620)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,wD:3.2,(42.85,-23.43,;43.62,-22.1,;45.16,-22.1,;42.85,-20.75,;43.62,-19.42,;42.85,-18.08,;41.32,-18.1,;40.54,-19.42,;41.31,-20.75,;40.54,-16.77,;39,-16.77,;38.22,-15.43,;36.69,-15.44,;35.92,-16.77,;36.69,-18.11,;38.23,-18.11,;34.39,-16.77,;33.61,-15.43,;32.08,-15.44,;31.31,-16.77,;32.08,-18.11,;33.62,-18.11,;29.77,-16.77,;28.87,-15.52,;27.4,-16,;26.07,-15.22,;24.74,-16,;23.41,-15.23,;24.74,-17.54,;23.41,-18.31,;26.07,-18.3,;27.4,-17.54,;28.87,-18.02,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434314
PNG
(CHEMBL2386570)
Show SMILES CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H23ClFN3OS/c1-27(12-11-25)22(29)20-13-19(20)15-3-5-16(6-4-15)21-23(28(2)14-26-21)30-18-9-7-17(24)8-10-18/h3-10,14,19-20H,11-13H2,1-2H3/t19-,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437387
PNG
(CHEMBL2408472)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394615
PNG
(CHEMBL2164578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(C3CCNCC3)c12)C(F)(F)F
Show InChI InChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434316
PNG
(CHEMBL2386568)
Show SMILES CNC(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H20ClN3OS/c1-23-20(26)18-11-17(18)13-3-5-14(6-4-13)19-21(25(2)12-24-19)27-16-9-7-15(22)8-10-16/h3-10,12,17-18H,11H2,1-2H3,(H,23,26)/t17-,18+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434315
PNG
(CHEMBL2386569)
Show SMILES Cn1cnc(c1Sc1ccc(Cl)cc1)-c1ccc(cc1)[C@H]1C[C@@H]1C(=O)NCCF |r|
Show InChI InChI=1S/C22H21ClFN3OS/c1-27-13-26-20(22(27)29-17-8-6-16(23)7-9-17)15-4-2-14(3-5-15)18-12-19(18)21(28)25-11-10-24/h2-9,13,18-19H,10-12H2,1H3,(H,25,28)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50434320
PNG
(CHEMBL2386564)
Show SMILES Cn1cnc(c1Sc1ccc(Cl)cn1)-c1ccc(cc1)[C@H]1C[C@@H]1C(=O)NCCF |r|
Show InChI InChI=1S/C21H20ClFN4OS/c1-27-12-26-19(21(27)29-18-7-6-15(22)11-25-18)14-4-2-13(3-5-14)16-10-17(16)20(28)24-9-8-23/h2-7,11-12,16-17H,8-10H2,1H3,(H,24,28)/t16-,17+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434313
PNG
(CHEMBL2386571)
Show SMILES CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(cc1)-c1ncn(C)c1Sc1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437393
PNG
(CHEMBL2408630)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(cc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(20.2,-61.8,;20.97,-60.46,;22.51,-60.47,;20.2,-59.12,;20.97,-57.79,;20.2,-56.45,;18.67,-56.47,;17.89,-57.79,;18.66,-59.12,;17.89,-55.14,;16.35,-55.14,;15.57,-53.8,;14.04,-53.81,;13.27,-55.14,;14.04,-56.48,;15.58,-56.48,;11.74,-55.14,;10.96,-53.8,;9.43,-53.81,;8.66,-55.14,;9.43,-56.48,;10.97,-56.48,;7.12,-55.14,;6.22,-56.39,;4.75,-55.91,;3.42,-56.67,;2.09,-55.91,;2.09,-54.37,;3.42,-53.59,;4.75,-54.37,;6.22,-53.89,;.76,-53.6,;-.58,-54.38,;.75,-52.06,;-.58,-52.83,)|
Show InChI InChI=1S/C25H21F3N4O3/c26-25(27,28)17-5-9-20-21(11-17)32-23(31-20)16-3-8-19(29-13-16)15-4-10-22(30-12-15)35-18-6-1-14(2-7-18)24(33)34/h3-5,8-14,18H,1-2,6-7H2,(H,31,32)(H,33,34)/t14-,18+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50394608
PNG
(CHEMBL2164224)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(n3)C(C)(C)O)c12)C(F)(F)F
Show InChI InChI=1S/C27H26F3N5O4S/c1-15(2)16-8-11-18(12-9-16)40(37,38)35-14-17-10-13-21(27(28,29)30)32-23(17)31-20-7-5-6-19(22(20)35)24-33-25(39-34-24)26(3,4)36/h5-13,15,36H,14H2,1-4H3,(H,31,32)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50434317
PNG
(CHEMBL2386567)
Show SMILES Cn1cnc(c1Sc1ccc(Cl)cc1)-c1ccc(cc1)[C@H]1C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C20H18ClN3OS/c1-24-11-23-18(20(24)26-15-8-6-14(21)7-9-15)13-4-2-12(3-5-13)16-10-17(16)19(22)25/h2-9,11,16-17H,10H2,1H3,(H2,22,25)/t16-,17+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin p...


ACS Med Chem Lett 4: 509-13 (2013)


Article DOI: 10.1021/ml4000996
BindingDB Entry DOI: 10.7270/Q21R6RWJ
More data for this
Ligand-Target Pair
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