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Compile Data Set for Download or QSAR

Found 133 hits with Last Name = 'anderson' and Initial = 'jt'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.53,-10.46,;-2.53,-12,;-1.2,-12.77,;-1.2,-14.32,;.14,-15.09,;1.47,-14.31,;2.94,-14.78,;3.85,-13.53,;2.94,-12.28,;3.54,-10.86,;2.77,-9.53,;3.4,-8.12,;2.25,-7.1,;2.25,-5.57,;.92,-4.79,;-.41,-5.57,;-1.75,-4.8,;-1.76,-3.26,;-.43,-2.49,;-3.1,-2.5,;-3.11,-.97,;-1.78,-.2,;-1.79,1.34,;-3.12,2.1,;-4.45,1.31,;-4.44,-.22,;-3.14,3.63,;-1.81,4.41,;-4.47,4.39,;-4.48,5.92,;-5.81,6.68,;-7.13,5.91,;-7.13,4.37,;-5.79,3.61,;-.41,-7.11,;.92,-7.86,;1.24,-9.37,;.21,-10.52,;1.47,-12.77,;.14,-12,;5.39,-13.53,;6.29,-14.78,;5.81,-16.25,;7.75,-14.31,;7.75,-12.77,;9,-11.86,;6.29,-12.29,;5.81,-10.82,)|
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.98,-34.6,;-2.98,-36.14,;-1.64,-36.92,;-1.65,-38.46,;-.31,-39.23,;1.02,-38.45,;2.49,-38.93,;3.4,-37.68,;2.49,-36.43,;3.09,-35.01,;2.32,-33.67,;2.95,-32.27,;1.8,-31.25,;1.8,-29.71,;.47,-28.94,;-.86,-29.72,;-2.2,-28.95,;-2.21,-27.41,;-.87,-26.64,;-3.55,-26.65,;-3.56,-25.12,;-2.23,-24.34,;-2.24,-22.81,;-3.57,-22.05,;-4.9,-22.84,;-4.88,-24.36,;-3.58,-20.52,;-2.26,-19.74,;-4.92,-19.76,;-4.92,-18.23,;-6.25,-17.48,;-7.57,-18.25,;-8.9,-17.49,;-7.56,-19.78,;-6.23,-20.55,;-.85,-31.25,;.47,-32.01,;.79,-33.52,;-.24,-34.67,;1.02,-36.91,;-.31,-36.14,;4.94,-37.68,;5.84,-38.93,;5.36,-40.39,;7.3,-38.45,;7.3,-36.91,;8.55,-36,;5.84,-36.43,;5.36,-34.96,)|
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(17.28,-35.65,;17.28,-37.19,;18.62,-37.96,;18.61,-39.51,;19.95,-40.28,;21.28,-39.5,;22.75,-39.97,;23.66,-38.72,;22.75,-37.47,;23.35,-36.05,;22.58,-34.72,;23.21,-33.32,;22.06,-32.29,;22.06,-30.76,;20.73,-29.99,;19.4,-30.77,;18.06,-30,;18.05,-28.46,;19.39,-27.68,;16.71,-27.69,;16.7,-26.16,;18.03,-25.39,;18.02,-23.86,;16.69,-23.1,;15.36,-23.88,;15.38,-25.41,;16.67,-21.56,;18,-20.79,;15.34,-20.81,;15.33,-19.27,;14.02,-21.59,;12.68,-20.83,;11.36,-21.61,;10.03,-20.85,;11.38,-23.14,;19.4,-32.3,;20.73,-33.06,;21.05,-34.56,;20.02,-35.71,;21.28,-37.96,;19.95,-37.19,;25.2,-38.72,;26.1,-39.97,;25.62,-41.44,;27.56,-39.5,;27.56,-37.96,;28.81,-37.05,;26.1,-37.48,;25.62,-36.01,)|
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320095
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4c(F)cc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(15.41,-12.32,;16.73,-11.54,;18.07,-12.3,;19.4,-11.53,;18.07,-13.84,;19.41,-14.61,;20.75,-13.83,;22.07,-14.6,;22.07,-16.14,;23.22,-17.16,;22.59,-18.56,;23.36,-19.9,;22.76,-21.32,;23.67,-22.57,;22.77,-23.82,;21.3,-23.34,;19.96,-24.12,;19.97,-25.65,;18.63,-23.35,;18.63,-21.81,;17.29,-21.03,;17.29,-19.49,;19.96,-21.03,;21.3,-21.8,;25.21,-22.57,;26.11,-23.81,;25.63,-25.28,;27.57,-23.34,;27.57,-21.8,;28.82,-20.89,;26.11,-21.32,;25.63,-19.85,;21.06,-18.41,;20.03,-19.56,;20.75,-16.9,;19.42,-16.14,)|
Show InChI InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11+
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320103
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4ccc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(-6.21,5.21,;-4.89,5.98,;-3.55,5.22,;-2.22,5.99,;-3.55,3.68,;-2.21,2.91,;-.87,3.69,;.45,2.92,;.45,1.39,;1.6,.37,;.97,-1.04,;1.74,-2.37,;1.14,-3.79,;2.05,-5.04,;1.14,-6.29,;-.32,-5.82,;-1.66,-6.59,;-2.99,-5.82,;-2.99,-4.28,;-4.33,-3.51,;-4.33,-1.97,;-1.66,-3.51,;-.32,-4.27,;3.59,-5.04,;4.49,-6.29,;4.01,-7.75,;5.95,-5.81,;5.95,-4.27,;7.2,-3.36,;4.49,-3.79,;4.01,-2.33,;-.56,-.88,;-1.59,-2.03,;-.87,.63,;-2.2,1.38,)|
Show InChI InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320094
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-3.98,-22,;-3.98,-23.54,;-2.64,-24.31,;-2.64,-25.86,;-1.31,-26.62,;.03,-25.85,;1.49,-26.32,;2.4,-25.07,;1.49,-23.82,;2.09,-22.4,;1.32,-21.07,;1.95,-19.66,;.8,-18.64,;.8,-17.11,;-.53,-16.34,;-1.86,-17.12,;-3.2,-16.35,;-3.2,-14.81,;-1.87,-14.03,;-4.54,-14.04,;-4.55,-12.51,;-5.88,-11.76,;-5.9,-10.23,;-4.57,-9.45,;-3.24,-10.21,;-3.23,-11.74,;-1.85,-18.65,;-.53,-19.4,;-.21,-20.91,;-1.24,-22.06,;.02,-24.3,;-1.31,-23.54,;3.94,-25.07,;4.84,-26.32,;4.36,-27.78,;6.3,-25.85,;6.3,-24.3,;7.55,-23.39,;4.84,-23.82,;4.36,-22.36,)|
Show InChI InChI=1S/C30H26N6O4/c1-16-27(17(2)36(3)35-16)28-22(21-13-20(39-4)8-9-24(21)34-28)14-26-29(37)23-12-18(7-10-25(23)40-26)32-30(38)33-19-6-5-11-31-15-19/h5-15,34H,1-4H3,(H2,32,33,38)/b26-14+
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n/an/a 0.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320100
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-4.1,-10.42,;-4.1,-11.96,;-2.77,-12.73,;-2.77,-14.28,;-1.43,-15.05,;-1.43,-16.58,;-.1,-14.27,;1.37,-14.74,;2.27,-13.49,;1.37,-12.24,;1.96,-10.82,;1.2,-9.49,;1.82,-8.08,;.67,-7.06,;.67,-5.53,;-.65,-4.75,;-1.98,-5.53,;-3.32,-4.77,;-3.33,-3.22,;-2,-2.45,;-4.67,-2.46,;-4.68,-.93,;-3.35,-.16,;-3.36,1.37,;-4.7,2.13,;-6.02,1.35,;-6.01,-.18,;-4.71,3.67,;-3.39,4.45,;-6.04,4.42,;-6.05,5.96,;-7.38,6.72,;-8.71,5.95,;-8.7,4.41,;-7.36,3.65,;-1.98,-7.07,;-.65,-7.82,;-.33,-9.33,;-1.36,-10.48,;-.1,-12.73,;-1.44,-11.96,;3.81,-13.49,;4.72,-14.74,;4.24,-16.21,;6.18,-14.27,;6.18,-12.73,;7.43,-11.82,;4.71,-12.24,;4.24,-10.78,)|
Show InChI InChI=1S/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3delta


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320102
PNG
(1-(2-((5-methoxy-1H-indol-3-yl)methylene)-3-oxo-2,...)
Show SMILES COc1ccc2[nH]cc(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1
Show InChI InChI=1S/C31H29N5O5/c1-35-11-13-36(14-12-35)30(38)19-3-5-21(6-4-19)33-31(39)34-22-7-10-27-25(16-22)29(37)28(41-27)15-20-18-32-26-9-8-23(40-2)17-24(20)26/h3-10,15-18,32H,11-14H2,1-2H3,(H2,33,34,39)/b28-15+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320096
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-3.89,-40.1,;-3.89,-41.64,;-2.56,-42.41,;-2.56,-43.96,;-1.22,-44.72,;-1.22,-46.26,;.11,-43.95,;1.58,-44.42,;2.48,-43.17,;1.58,-41.92,;2.17,-40.5,;1.41,-39.17,;2.03,-37.76,;.88,-36.74,;.88,-35.21,;-.44,-34.43,;-1.78,-35.21,;-3.11,-34.45,;-3.12,-32.9,;-1.79,-32.13,;-4.46,-32.14,;-4.47,-30.61,;-5.8,-29.86,;-5.81,-28.33,;-4.49,-27.55,;-3.15,-28.31,;-3.14,-29.84,;-1.77,-36.75,;-.44,-37.5,;-.12,-39.01,;-1.16,-40.16,;.11,-42.4,;-1.23,-41.64,;4.02,-43.17,;4.92,-44.42,;4.45,-45.88,;6.39,-43.95,;6.39,-42.4,;7.64,-41.5,;4.92,-41.92,;4.45,-40.46,)|
Show InChI InChI=1S/C30H25FN6O4/c1-15-26(16(2)37(3)36-15)28-21(20-11-19(40-4)12-23(31)27(20)35-28)13-25-29(38)22-10-17(7-8-24(22)41-25)33-30(39)34-18-6-5-9-32-14-18/h5-14,35H,1-4H3,(H2,33,34,39)/b25-13+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(17.28,-35.65,;17.28,-37.19,;18.62,-37.96,;18.61,-39.51,;19.95,-40.28,;21.28,-39.5,;22.75,-39.97,;23.66,-38.72,;22.75,-37.47,;23.35,-36.05,;22.58,-34.72,;23.21,-33.32,;22.06,-32.29,;22.06,-30.76,;20.73,-29.99,;19.4,-30.77,;18.06,-30,;18.05,-28.46,;19.39,-27.68,;16.71,-27.69,;16.7,-26.16,;18.03,-25.39,;18.02,-23.86,;16.69,-23.1,;15.36,-23.88,;15.38,-25.41,;16.67,-21.56,;18,-20.79,;15.34,-20.81,;15.33,-19.27,;14.02,-21.59,;12.68,-20.83,;11.36,-21.61,;10.03,-20.85,;11.38,-23.14,;19.4,-32.3,;20.73,-33.06,;21.05,-34.56,;20.02,-35.71,;21.28,-37.96,;19.95,-37.19,;25.2,-38.72,;26.1,-39.97,;25.62,-41.44,;27.56,-39.5,;27.56,-37.96,;28.81,-37.05,;26.1,-37.48,;25.62,-36.01,)|
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320103
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4ccc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(-6.21,5.21,;-4.89,5.98,;-3.55,5.22,;-2.22,5.99,;-3.55,3.68,;-2.21,2.91,;-.87,3.69,;.45,2.92,;.45,1.39,;1.6,.37,;.97,-1.04,;1.74,-2.37,;1.14,-3.79,;2.05,-5.04,;1.14,-6.29,;-.32,-5.82,;-1.66,-6.59,;-2.99,-5.82,;-2.99,-4.28,;-4.33,-3.51,;-4.33,-1.97,;-1.66,-3.51,;-.32,-4.27,;3.59,-5.04,;4.49,-6.29,;4.01,-7.75,;5.95,-5.81,;5.95,-4.27,;7.2,-3.36,;4.49,-3.79,;4.01,-2.33,;-.56,-.88,;-1.59,-2.03,;-.87,.63,;-2.2,1.38,)|
Show InChI InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320096
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-3.89,-40.1,;-3.89,-41.64,;-2.56,-42.41,;-2.56,-43.96,;-1.22,-44.72,;-1.22,-46.26,;.11,-43.95,;1.58,-44.42,;2.48,-43.17,;1.58,-41.92,;2.17,-40.5,;1.41,-39.17,;2.03,-37.76,;.88,-36.74,;.88,-35.21,;-.44,-34.43,;-1.78,-35.21,;-3.11,-34.45,;-3.12,-32.9,;-1.79,-32.13,;-4.46,-32.14,;-4.47,-30.61,;-5.8,-29.86,;-5.81,-28.33,;-4.49,-27.55,;-3.15,-28.31,;-3.14,-29.84,;-1.77,-36.75,;-.44,-37.5,;-.12,-39.01,;-1.16,-40.16,;.11,-42.4,;-1.23,-41.64,;4.02,-43.17,;4.92,-44.42,;4.45,-45.88,;6.39,-43.95,;6.39,-42.4,;7.64,-41.5,;4.92,-41.92,;4.45,-40.46,)|
Show InChI InChI=1S/C30H25FN6O4/c1-15-26(16(2)37(3)36-15)28-21(20-11-19(40-4)12-23(31)27(20)35-28)13-25-29(38)22-10-17(7-8-24(22)41-25)33-30(39)34-18-6-5-9-32-14-18/h5-14,35H,1-4H3,(H2,33,34,39)/b25-13+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328807
PNG
((2R,4S,5S)-1,2,5-trimethyl-4-(2-(naphthalen-1-yl)e...)
Show SMILES C[C@@H]1C[C@@](O)(CCc2cccc3ccccc23)[C@@H](C)CN1C |r|
Show InChI InChI=1S/C20H27NO/c1-15-14-21(3)16(2)13-20(15,22)12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,15-16,22H,11-14H2,1-3H3/t15-,16+,20-/m0/s1
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Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328809
PNG
(CHEMBL1270165 | rac-1,2,5-trimethyl-4-(2-(naphthal...)
Show SMILES CC1CC(O)(CCc2ccc3ccccc3c2)C(C)CN1C
Show InChI InChI=1S/C20H27NO/c1-15-14-21(3)16(2)13-20(15,22)11-10-17-8-9-18-6-4-5-7-19(18)12-17/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3
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Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320095
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4c(F)cc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(15.41,-12.32,;16.73,-11.54,;18.07,-12.3,;19.4,-11.53,;18.07,-13.84,;19.41,-14.61,;20.75,-13.83,;22.07,-14.6,;22.07,-16.14,;23.22,-17.16,;22.59,-18.56,;23.36,-19.9,;22.76,-21.32,;23.67,-22.57,;22.77,-23.82,;21.3,-23.34,;19.96,-24.12,;19.97,-25.65,;18.63,-23.35,;18.63,-21.81,;17.29,-21.03,;17.29,-19.49,;19.96,-21.03,;21.3,-21.8,;25.21,-22.57,;26.11,-23.81,;25.63,-25.28,;27.57,-23.34,;27.57,-21.8,;28.82,-20.89,;26.11,-21.32,;25.63,-19.85,;21.06,-18.41,;20.03,-19.56,;20.75,-16.9,;19.42,-16.14,)|
Show InChI InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007606
PNG
(CHEMBL3238280)
Show SMILES C[C@](O)(COc1ccc(Br)cc1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17BrN2O3/c1-19(24,12-25-15-7-5-14(20)6-8-15)18(23)22-10-9-16-13(11-21)3-2-4-17(16)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3gamma


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320100
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-4.1,-10.42,;-4.1,-11.96,;-2.77,-12.73,;-2.77,-14.28,;-1.43,-15.05,;-1.43,-16.58,;-.1,-14.27,;1.37,-14.74,;2.27,-13.49,;1.37,-12.24,;1.96,-10.82,;1.2,-9.49,;1.82,-8.08,;.67,-7.06,;.67,-5.53,;-.65,-4.75,;-1.98,-5.53,;-3.32,-4.77,;-3.33,-3.22,;-2,-2.45,;-4.67,-2.46,;-4.68,-.93,;-3.35,-.16,;-3.36,1.37,;-4.7,2.13,;-6.02,1.35,;-6.01,-.18,;-4.71,3.67,;-3.39,4.45,;-6.04,4.42,;-6.05,5.96,;-7.38,6.72,;-8.71,5.95,;-8.7,4.41,;-7.36,3.65,;-1.98,-7.07,;-.65,-7.82,;-.33,-9.33,;-1.36,-10.48,;-.1,-12.73,;-1.44,-11.96,;3.81,-13.49,;4.72,-14.74,;4.24,-16.21,;6.18,-14.27,;6.18,-12.73,;7.43,-11.82,;4.71,-12.24,;4.24,-10.78,)|
Show InChI InChI=1S/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+
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n/an/a 2.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007591
PNG
(CHEMBL3238292)
Show SMILES C[C@](O)(COc1ccc(cc1F)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16FN3O3/c1-20(26,12-27-18-6-5-13(10-22)9-16(18)21)19(25)24-8-7-15-14(11-23)3-2-4-17(15)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007595
PNG
(CHEMBL3233069)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c2cccc3C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-20(25,12-27-18-7-6-14(26-2)10-16(18)21)19(24)23-9-8-15-13(11-22)4-3-5-17(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.98,-34.6,;-2.98,-36.14,;-1.64,-36.92,;-1.65,-38.46,;-.31,-39.23,;1.02,-38.45,;2.49,-38.93,;3.4,-37.68,;2.49,-36.43,;3.09,-35.01,;2.32,-33.67,;2.95,-32.27,;1.8,-31.25,;1.8,-29.71,;.47,-28.94,;-.86,-29.72,;-2.2,-28.95,;-2.21,-27.41,;-.87,-26.64,;-3.55,-26.65,;-3.56,-25.12,;-2.23,-24.34,;-2.24,-22.81,;-3.57,-22.05,;-4.9,-22.84,;-4.88,-24.36,;-3.58,-20.52,;-2.26,-19.74,;-4.92,-19.76,;-4.92,-18.23,;-6.25,-17.48,;-7.57,-18.25,;-8.9,-17.49,;-7.56,-19.78,;-6.23,-20.55,;-.85,-31.25,;.47,-32.01,;.79,-33.52,;-.24,-34.67,;1.02,-36.91,;-.31,-36.14,;4.94,-37.68,;5.84,-38.93,;5.36,-40.39,;7.3,-38.45,;7.3,-36.91,;8.55,-36,;5.84,-36.43,;5.36,-34.96,)|
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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n/an/a 3.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.53,-10.46,;-2.53,-12,;-1.2,-12.77,;-1.2,-14.32,;.14,-15.09,;1.47,-14.31,;2.94,-14.78,;3.85,-13.53,;2.94,-12.28,;3.54,-10.86,;2.77,-9.53,;3.4,-8.12,;2.25,-7.1,;2.25,-5.57,;.92,-4.79,;-.41,-5.57,;-1.75,-4.8,;-1.76,-3.26,;-.43,-2.49,;-3.1,-2.5,;-3.11,-.97,;-1.78,-.2,;-1.79,1.34,;-3.12,2.1,;-4.45,1.31,;-4.44,-.22,;-3.14,3.63,;-1.81,4.41,;-4.47,4.39,;-4.48,5.92,;-5.81,6.68,;-7.13,5.91,;-7.13,4.37,;-5.79,3.61,;-.41,-7.11,;.92,-7.86,;1.24,-9.37,;.21,-10.52,;1.47,-12.77,;.14,-12,;5.39,-13.53,;6.29,-14.78,;5.81,-16.25,;7.75,-14.31,;7.75,-12.77,;9,-11.86,;6.29,-12.29,;5.81,-10.82,)|
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 4.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007590
PNG
(CHEMBL3238291)
Show SMILES C[C@](O)(COc1ccc(cc1Br)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16BrN3O3/c1-20(26,12-27-18-6-5-13(10-22)9-16(18)21)19(25)24-8-7-15-14(11-23)3-2-4-17(15)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328810
PNG
(CHEMBL1270166 | rac-6-methyl-7-(naphthalen-1-yleth...)
Show SMILES CC1CN2CCCC2CC1(O)C#Cc1cccc2ccccc12
Show InChI InChI=1S/C21H23NO/c1-16-15-22-13-5-9-19(22)14-21(16,23)12-11-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,16,19,23H,5,9,13-15H2,1H3
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Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007596
PNG
(CHEMBL3233070)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16ClFN2O3/c1-19(25,11-26-17-6-5-13(20)9-15(17)21)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320094
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-3.98,-22,;-3.98,-23.54,;-2.64,-24.31,;-2.64,-25.86,;-1.31,-26.62,;.03,-25.85,;1.49,-26.32,;2.4,-25.07,;1.49,-23.82,;2.09,-22.4,;1.32,-21.07,;1.95,-19.66,;.8,-18.64,;.8,-17.11,;-.53,-16.34,;-1.86,-17.12,;-3.2,-16.35,;-3.2,-14.81,;-1.87,-14.03,;-4.54,-14.04,;-4.55,-12.51,;-5.88,-11.76,;-5.9,-10.23,;-4.57,-9.45,;-3.24,-10.21,;-3.23,-11.74,;-1.85,-18.65,;-.53,-19.4,;-.21,-20.91,;-1.24,-22.06,;.02,-24.3,;-1.31,-23.54,;3.94,-25.07,;4.84,-26.32,;4.36,-27.78,;6.3,-25.85,;6.3,-24.3,;7.55,-23.39,;4.84,-23.82,;4.36,-22.36,)|
Show InChI InChI=1S/C30H26N6O4/c1-16-27(17(2)36(3)35-16)28-22(21-13-20(39-4)8-9-24(21)34-28)14-26-29(37)23-12-18(7-10-25(23)40-26)32-30(38)33-19-6-5-11-31-15-19/h5-15,34H,1-4H3,(H2,32,33,38)/b26-14+
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n/an/a 5.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328802
PNG
((2R,4S,5S)-1,2,5-trimethyl-4-(naphthalen-1-ylethyn...)
Show SMILES C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)CN1C |r|
Show InChI InChI=1S/C20H23NO/c1-15-14-21(3)16(2)13-20(15,22)12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,15-16,22H,13-14H2,1-3H3/t15-,16+,20-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007587
PNG
(CHEMBL3238288)
Show SMILES C[C@](O)(COc1ccc(F)cc1C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16FN3O3/c1-20(26,12-27-18-6-5-15(21)9-14(18)11-23)19(25)24-8-7-16-13(10-22)3-2-4-17(16)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007597
PNG
(CHEMBL3233071)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16Cl2N2O3/c1-19(25,11-26-17-6-5-13(20)9-15(17)21)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007602
PNG
(CHEMBL3238276)
Show SMILES C[C@](O)(COc1ccccc1F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-17-8-3-2-6-15(17)20)18(23)22-10-9-14-13(11-21)5-4-7-16(14)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007589
PNG
(CHEMBL3238290)
Show SMILES Cc1cc(F)ccc1OC[C@](C)(O)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H19FN2O3/c1-13-10-15(21)6-7-18(13)26-12-20(2,25)19(24)23-9-8-16-14(11-22)4-3-5-17(16)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007588
PNG
(CHEMBL3238289)
Show SMILES C[C@](O)(COc1ccc(F)cc1Br)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16BrFN2O3/c1-19(25,11-26-17-6-5-13(21)9-15(17)20)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328801
PNG
(1,2,5-trimethyl-4-(naphthalen-1-ylethynyl)piperidi...)
Show SMILES CC1CC(O)(C#Cc2cccc3ccccc23)C(C)CN1C
Show InChI InChI=1S/C20H23NO/c1-15-14-21(3)16(2)13-20(15,22)12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,15-16,22H,13-14H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328812
PNG
(CHEMBL1270264 | rac-1,2,5-trimethyl-4-(quinolin-5-...)
Show SMILES CC1CC(O)(C#Cc2cccc3ncccc23)C(C)CN1C
Show InChI InChI=1S/C19H22N2O/c1-14-13-21(3)15(2)12-19(14,22)10-9-16-6-4-8-18-17(16)7-5-11-20-18/h4-8,11,14-15,22H,12-13H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007600
PNG
(CHEMBL3238274)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-15-7-5-14(20)6-8-15)18(23)22-10-9-16-13(11-21)3-2-4-17(16)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007586
PNG
(CHEMBL3238287)
Show SMILES C[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17N3O3/c1-20(25,13-26-18-8-3-2-5-15(18)12-22)19(24)23-10-9-16-14(11-21)6-4-7-17(16)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328811
PNG
(CHEMBL1270167 | rac-6-methyl-7-(2-(naphthalen-1-yl...)
Show SMILES CC1CN2CCCC2CC1(O)CCc1cccc2ccccc12
Show InChI InChI=1S/C21H27NO/c1-16-15-22-13-5-9-19(22)14-21(16,23)12-11-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,16,19,23H,5,9,11-15H2,1H3
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n/an/a 14n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007584
PNG
(CHEMBL3238285)
Show SMILES C[C@](O)(COc1ccc(cc1)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17N3O3/c1-20(25,13-26-16-7-5-14(11-21)6-8-16)19(24)23-10-9-17-15(12-22)3-2-4-18(17)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007592
PNG
(CHEMBL3238293)
Show SMILES COc1cc(ccc1OC[C@](C)(O)C(=O)N1CCc2c1cccc2C#N)C#N |r|
Show InChI InChI=1S/C21H19N3O4/c1-21(26,13-28-18-7-6-14(11-22)10-19(18)27-2)20(25)24-9-8-16-15(12-23)4-3-5-17(16)24/h3-7,10,26H,8-9,13H2,1-2H3/t21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328806
PNG
(CHEMBL1270058 | rac-1,2,5-trimethyl-4-(2-(naphthal...)
Show SMILES CC1CC(O)(CCc2cccc3ccccc23)C(C)CN1C
Show InChI InChI=1S/C20H27NO/c1-15-14-21(3)16(2)13-20(15,22)12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,15-16,22H,11-14H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50328805
PNG
(CHEMBL1269952 | rac-1,2,5-trimethyl-4-(2-(naphthal...)
Show SMILES CC1CC(O)(\C=C\c2cccc3ccccc23)C(C)CN1C
Show InChI InChI=1S/C20H25NO/c1-15-14-21(3)16(2)13-20(15,22)12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-12,15-16,22H,13-14H2,1-3H3/b12-11+
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n/an/a 20n/an/an/an/an/an/a



Athersys Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced i...


Bioorg Med Chem Lett 20: 6246-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.099
BindingDB Entry DOI: 10.7270/Q2DF6RGG
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007607
PNG
(CHEMBL3238281)
Show SMILES C[C@](O)(COc1ccc(cc1)C(F)(F)F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17F3N2O3/c1-19(27,12-28-15-7-5-14(6-8-15)20(21,22)23)18(26)25-10-9-16-13(11-24)3-2-4-17(16)25/h2-8,27H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007601
PNG
(CHEMBL3238275)
Show SMILES C[C@](O)(COc1cccc(F)c1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-15-6-3-5-14(20)10-15)18(23)22-9-8-16-13(11-21)4-2-7-17(16)22/h2-7,10,24H,8-9,12H2,1H3/t19-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50007603
PNG
(CHEMBL3238277)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17ClN2O3/c1-19(24,12-25-15-7-5-14(20)6-8-15)18(23)22-10-9-16-13(11-21)3-2-4-17(16)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting


J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
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