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Compile Data Set for Download or QSAR

Found 792 hits with Last Name = 'miller' and Initial = 'dd'   
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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.270 -50.8n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.280 -50.7n/an/a 1n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


Article DOI: 10.1021/jm0005353
BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300 -50.5n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.380n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087151
PNG
(1N-{10-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C50H68N6O4/c57-43-19-17-31-29-55-25-21-35-33-13-7-9-15-39(33)53-47(35)41(55)27-37(31)45(43)49(59)51-23-11-5-3-1-2-4-6-12-24-52-50(60)46-38-28-42-48-36(34-14-8-10-16-40(34)54-48)22-26-56(42)30-32(38)18-20-44(46)58/h7-10,13-16,31-32,37-38,41-46,53-54,57-58H,1-6,11-12,17-30H2,(H,51,59)(H,52,60)/t31-,32-,37-,38-,41-,42-,43-,44-,45+,46+/m0/s1
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0.390n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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0.420n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.430 -49.7n/an/an/an/an/a7.44



University of Tennessee Health Science Center



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem 14: 6525-38 (2006)


Article DOI: 10.1016/j.bmc.2006.06.019
BindingDB Entry DOI: 10.7270/Q2WQ022N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50215713
PNG
(2-Chloro-4-((3aS,4R)-4-hydroxy-1,1,3-trioxo-tetrah...)
Show SMILES Cc1c(Cl)c(ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O)C#N
Show InChI InChI=1S/C13H12ClN3O4S/c1-7-9(3-2-8(6-15)11(7)14)17-13(19)12-10(18)4-5-16(12)22(17,20)21/h2-3,10,12,18H,4-5H2,1H3/t10-,12+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26260
PNG
((2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2...)
Show SMILES C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc1ccc(C#N)c(I)c1
Show InChI InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
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0.540 -49.2n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25768
PNG
(1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(pro...)
Show SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Show InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
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0.570n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM82487
PNG
(TMQ, 3',5'-Diiodo)
Show SMILES COc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
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0.580n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18681
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CSc1ccc(cc1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-6-4-13(5-7-15)24-11-28)17(26)25-14-3-2-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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0.600 -48.9n/an/an/an/an/a7.44



University of Tennessee Health Science Center



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem 14: 6525-38 (2006)


Article DOI: 10.1016/j.bmc.2006.06.019
BindingDB Entry DOI: 10.7270/Q2WQ022N
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18681
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CSc1ccc(cc1)N=C=S)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3N3O2S2/c1-18(27,10-29-15-6-4-13(5-7-15)24-11-28)17(26)25-14-3-2-12(9-23)16(8-14)19(20,21)22/h2-8,27H,10H2,1H3,(H,25,26)/t18-/m0/s1
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0.600 -48.9n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


Article DOI: 10.1021/jm990027x
BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.610n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25768
PNG
(1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(pro...)
Show SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Show InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
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0.630n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167573
PNG
(4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O4/c35-27-13-12-21-18-34-16-14-23-22-9-4-5-10-25(22)33-30(23)26(34)17-24(21)29(27)31(37)32-15-6-11-28(36)38-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-27,29,33,35H,6,11-19H2,(H,32,37)/t21-,24?,26-,27-,29+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM82487
PNG
(TMQ, 3',5'-Diiodo)
Show SMILES COc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
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0.740n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087149
PNG
(1N-{8-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C48H64N6O4/c55-41-17-15-29-27-53-23-19-33-31-11-5-7-13-37(31)51-45(33)39(53)25-35(29)43(41)47(57)49-21-9-3-1-2-4-10-22-50-48(58)44-36-26-40-46-34(32-12-6-8-14-38(32)52-46)20-24-54(40)28-30(36)16-18-42(44)56/h5-8,11-14,29-30,35-36,39-44,51-52,55-56H,1-4,9-10,15-28H2,(H,49,57)(H,50,58)/t29-,30-,35-,36-,39-,40-,41-,42-,43+,44+/m0/s1
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0.760n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.790n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.830n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18701
PNG
((2R)-2-hydroxy-3-iodo-2-methyl-N-[4-nitro-3-(trifl...)
Show SMILES C[C@](O)(CI)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10F3IN2O4/c1-10(19,5-15)9(18)16-6-2-3-8(17(20)21)7(4-6)11(12,13)14/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.860 -48.1n/an/a 500n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087152
PNG
(1N-{7-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C47H62N6O4/c54-40-16-14-28-26-52-22-18-32-30-10-4-6-12-36(30)50-44(32)38(52)24-34(28)42(40)46(56)48-20-8-2-1-3-9-21-49-47(57)43-35-25-39-45-33(31-11-5-7-13-37(31)51-45)19-23-53(39)27-29(35)15-17-41(43)55/h4-7,10-13,28-29,34-35,38-43,50-51,54-55H,1-3,8-9,14-27H2,(H,48,56)(H,49,57)/t28-,29-,34-,35-,38-,39-,40-,41-,42+,43+/m0/s1
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0.870n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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0.880n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18177
PNG
(4-[(1S,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM82487
PNG
(TMQ, 3',5'-Diiodo)
Show SMILES COc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
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0.970n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM82481
PNG
(CAS_128657 | NSC_128657 | TMQ, 5-Fluoro)
Show SMILES COc1cc(CC2NCCc3c(F)c(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H22FNO5/c1-24-15-7-10(8-16(25-2)19(15)26-3)6-13-12-9-14(22)18(23)17(20)11(12)4-5-21-13/h7-9,13,21-23H,4-6H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM82484
PNG
(TMQ, 3'-Iodo)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(I)c1OC
Show InChI InChI=1S/C18H20INO4/c1-23-17-7-10(5-13(19)18(17)24-2)6-14-12-9-16(22)15(21)8-11(12)3-4-20-14/h5,7-9,14,20-22H,3-4,6H2,1-2H3
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1.09n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50258751
PNG
((R)-2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)-1,1,...)
Show SMILES O[C@](C=C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18)/t10-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167578
PNG
(CHEMBL369938 | {3-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCNC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N4O4/c36-27-12-11-21-18-35-16-13-23-22-9-4-5-10-25(22)34-29(23)26(35)17-24(21)28(27)30(37)32-14-6-15-33-31(38)39-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-28,34,36H,6,11-19H2,(H,32,37)(H,33,38)/t21-,24?,26-,27-,28+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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1.14n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087145
PNG
(1N-{12-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C52H72N6O4/c59-45-21-19-33-31-57-27-23-37-35-15-9-11-17-41(35)55-49(37)43(57)29-39(33)47(45)51(61)53-25-13-7-5-3-1-2-4-6-8-14-26-54-52(62)48-40-30-44-50-38(36-16-10-12-18-42(36)56-50)24-28-58(44)32-34(40)20-22-46(48)60/h9-12,15-18,33-34,39-40,43-48,55-56,59-60H,1-8,13-14,19-32H2,(H,53,61)(H,54,62)/t33-,34-,39-,40-,43-,44-,45-,46-,47+,48+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against the binding of [3H]-spiperone to Dopamine receptor D2 in rat striatal membranes


J Med Chem 30: 1631-5 (1987)


Article DOI: 10.1021/jm00392a019
BindingDB Entry DOI: 10.7270/Q2FB51ZZ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087148
PNG
(1N-{9-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C49H66N6O4/c56-42-18-16-30-28-54-24-20-34-32-12-6-8-14-38(32)52-46(34)40(54)26-36(30)44(42)48(58)50-22-10-4-2-1-3-5-11-23-51-49(59)45-37-27-41-47-35(33-13-7-9-15-39(33)53-47)21-25-55(41)29-31(37)17-19-43(45)57/h6-9,12-15,30-31,36-37,40-45,52-53,56-57H,1-5,10-11,16-29H2,(H,50,58)(H,51,59)/t30-,31-,36-,37-,40-,41-,42-,43-,44+,45+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2a adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26262
PNG
((2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromet...)
Show SMILES C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
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1.40 -47.0n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087147
PNG
(1N-{6-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C46H60N6O4/c53-39-15-13-27-25-51-21-17-31-29-9-3-5-11-35(29)49-43(31)37(51)23-33(27)41(39)45(55)47-19-7-1-2-8-20-48-46(56)42-34-24-38-44-32(30-10-4-6-12-36(30)50-44)18-22-52(38)26-28(34)14-16-40(42)54/h3-6,9-12,27-28,33-34,37-42,49-50,53-54H,1-2,7-8,13-26H2,(H,47,55)(H,48,56)/t27-,28-,33-,34-,37-,38-,39-,40-,41+,42+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18522
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 6a | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18524
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromet...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
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1.5n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65 -46.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 43: 581-90 (2000)


Article DOI: 10.1021/jm990027x
BindingDB Entry DOI: 10.7270/Q2DR2SR2
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65 -46.6n/an/a 100n/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Biochem Biophys Res Commun 244: 1-4 (1998)


Article DOI: 10.1006/bbrc.1998.8209
BindingDB Entry DOI: 10.7270/Q2930RFC
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM82484
PNG
(TMQ, 3'-Iodo)
Show SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(I)c1OC
Show InChI InChI=1S/C18H20INO4/c1-23-17-7-10(5-13(19)18(17)24-2)6-14-12-9-16(22)15(21)8-11(12)3-4-20-14/h5,7-9,14,20-22H,3-4,6H2,1-2H3
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1.69n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50087154
PNG
(1N-{5-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)NCCCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C45H58N6O4/c52-38-14-12-26-24-50-20-16-30-28-8-2-4-10-34(28)48-42(30)36(50)22-32(26)40(38)44(54)46-18-6-1-7-19-47-45(55)41-33-23-37-43-31(29-9-3-5-11-35(29)49-43)17-21-51(37)25-27(33)13-15-39(41)53/h2-5,8-11,26-27,32-33,36-41,48-49,52-53H,1,6-7,12-25H2,(H,46,54)(H,47,55)/t26-,27-,32-,33-,36-,37-,38-,39-,40+,41+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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1.70 -46.5n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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1.94n/an/an/an/an/an/an/an/a



Ohio State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 665-74 (1994)


BindingDB Entry DOI: 10.7270/Q2RN36CJ
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand


Bioorg Med Chem Lett 10: 627-30 (2000)


Article DOI: 10.1016/s0960-894x(00)00068-8
BindingDB Entry DOI: 10.7270/Q2WM1DXB
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N
Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
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