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Compile Data Set for Download or QSAR

Found 140 hits with Last Name = 'dykstra' and Initial = 'kd'   
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
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))
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))
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50204815
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204813
PNG
(CHEMBL241301 | N-(4-(4-hydroxyphenyl)butan-2-yl)-2...)
Show SMILES CC(CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 |w:1.0|
Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MecA PBP2' (penicillin binding protein 2')


(Staphylococcus aureus)
BDBM50217404
PNG
(CHEMBL348278)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(C3=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:23|
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
MecA PBP2' (penicillin binding protein 2')


(Staphylococcus aureus)
BDBM50217406
PNG
(CHEMBL351921)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4c(ccc5ccccc45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204802
PNG
((S)-N-(1-(1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-5...)
Show SMILES C[C@H](NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1)c1c(C)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C41H44N4O3/c1-28-35-25-32(46)17-20-38(35)45(27-30-15-18-33(19-16-30)48-24-23-44-21-9-4-10-22-44)41(28)29(2)42-39(47)26-36-34-13-7-8-14-37(34)43-40(36)31-11-5-3-6-12-31/h3,5-8,11-20,25,29,43,46H,4,9-10,21-24,26-27H2,1-2H3,(H,42,47)/t29-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
MecA PBP2' (penicillin binding protein 2')


(Staphylococcus aureus)
BDBM50217407
PNG
(CHEMBL161482)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(c45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50204806
PNG
(CHEMBL437190 | N-((S)-1-(1-((S)-4-(2-((S)-3-methyl...)
Show SMILES C[C@H](NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1)c1c(C)c2cc(O)ccc2n1Cc1ccc(OCCN2CC[C@H](C)C2)cc1
Show InChI InChI=1S/C41H44N4O3/c1-27-19-20-44(25-27)21-22-48-33-16-13-30(14-17-33)26-45-38-18-15-32(46)23-35(38)28(2)41(45)29(3)42-39(47)24-36-34-11-7-8-12-37(34)43-40(36)31-9-5-4-6-10-31/h4-18,23,27,29,43,46H,19-22,24-26H2,1-3H3,(H,42,47)/t27-,29-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204796
PNG
((R)-2-(1-(4-(4-(piperidin-1-yl)butoxy)benzyl)-2-ph...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C42H49N3O3/c1-32(16-17-33-18-22-36(46)23-19-33)43-41(47)30-39-38-14-6-7-15-40(38)45(42(39)35-12-4-2-5-13-35)31-34-20-24-37(25-21-34)48-29-11-10-28-44-26-8-3-9-27-44/h2,4-7,12-15,18-25,32,46H,3,8-11,16-17,26-31H2,1H3,(H,43,47)/t32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 5.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50204799
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccc(OCCCCCN3CCCCC3)cc12)-c1ccccc1
Show InChI InChI=1S/C36H45N3O3/c1-27(13-14-28-15-17-30(40)18-16-28)37-35(41)26-33-32-25-31(42-24-10-4-9-23-39-21-7-3-8-22-39)19-20-34(32)38-36(33)29-11-5-2-6-12-29/h2,5-6,11-12,15-20,25,27,38,40H,3-4,7-10,13-14,21-24,26H2,1H3,(H,37,41)/t27-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
MecA PBP2' (penicillin binding protein 2')


(Staphylococcus aureus)
BDBM50217403
PNG
(CHEMBL161759)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3c4cccc5cccc(N(C)S3(=O)=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204798
PNG
((R)-2-(1-(4-(3-(piperidin-1-yl)propoxy)benzyl)-2-p...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C41H47N3O3/c1-31(15-16-32-17-21-35(45)22-18-32)42-40(46)29-38-37-13-6-7-14-39(37)44(41(38)34-11-4-2-5-12-34)30-33-19-23-36(24-20-33)47-28-10-27-43-25-8-3-9-26-43/h2,4-7,11-14,17-24,31,45H,3,8-10,15-16,25-30H2,1H3,(H,42,46)/t31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204800
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
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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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204809
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCN3CCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-7-20-36-18-5-6-19-36)22-31(29)35-33(30)26-8-3-2-4-9-26/h2-4,8-9,12-17,22,24,35,37H,5-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204804
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C35H43N3O3/c1-26(12-13-27-14-16-29(39)17-15-27)36-34(40)25-32-31-19-18-30(41-23-9-8-22-38-20-6-3-7-21-38)24-33(31)37-35(32)28-10-4-2-5-11-28/h2,4-5,10-11,14-19,24,26,37,39H,3,6-9,12-13,20-23,25H2,1H3,(H,36,40)/t26-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
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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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50204803
PNG
(2-(2-phenyl-1H-indol-3-yl)-N-(4-phenylbutan-2-yl)a...)
Show SMILES CC(CCc1ccccc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 |w:1.0|
Show InChI InChI=1S/C26H26N2O/c1-19(16-17-20-10-4-2-5-11-20)27-25(29)18-23-22-14-8-9-15-24(22)28-26(23)21-12-6-3-7-13-21/h2-15,19,28H,16-18H2,1H3,(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204805
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C34H41N3O3/c1-25(11-12-26-13-15-28(38)16-14-26)35-33(39)24-31-30-18-17-29(40-22-8-21-37-19-6-3-7-20-37)23-32(30)36-34(31)27-9-4-2-5-10-27/h2,4-5,9-10,13-18,23,25,36,38H,3,6-8,11-12,19-22,24H2,1H3,(H,35,39)/t25-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204812
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2c(OCCCCCN3CCCCC3)cccc12)-c1ccccc1
Show InChI InChI=1S/C36H45N3O3/c1-27(16-17-28-18-20-30(40)21-19-28)37-34(41)26-32-31-14-11-15-33(36(31)38-35(32)29-12-5-2-6-13-29)42-25-10-4-9-24-39-22-7-3-8-23-39/h2,5-6,11-15,18-21,27,38,40H,3-4,7-10,16-17,22-26H2,1H3,(H,37,41)/t27-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50141158
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-5-methyl-2-...)
Show SMILES Cc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO5/c1-19-17-23(32)18-25-26(19)28(33)27(20-5-9-22(31)10-6-20)29(35-25)21-7-11-24(12-8-21)34-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(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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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


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
MecA PBP2' (penicillin binding protein 2')


(Staphylococcus aureus)
BDBM50217402
PNG
(CHEMBL157932)
Show SMILES [Na+].[H][C@]1([C@@H](C)O)C(=O)N2C(C([O-])=O)=C(CN3Cc4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@]12[H] |t:11|
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204795
PNG
((R)-2-(1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-2-ph...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C40H45N3O3/c1-30(14-15-31-16-20-34(44)21-17-31)41-39(45)28-37-36-12-6-7-13-38(36)43(40(37)33-10-4-2-5-11-33)29-32-18-22-35(23-19-32)46-27-26-42-24-8-3-9-25-42/h2,4-7,10-13,16-23,30,44H,3,8-9,14-15,24-29H2,1H3,(H,41,45)/t30-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
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