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Compile Data Set for Download or QSAR

Found 220 hits with Last Name = 'fairfax' and Initial = 'd'   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM93624
PNG
(5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4...)
Show SMILES Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
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0.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329746
PNG
(CHEMBL1271731 | endo-2-((3S,5S)-3,5-dimethylmorpho...)
Show SMILES C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H32N4O3/c1-14-12-29-13-15(2)27(14)23-25-21-19(8-5-9-20(21)30-23)22(28)24-16-10-17-6-4-7-18(11-16)26(17)3/h5,8-9,14-18H,4,6-7,10-13H2,1-3H3,(H,24,28)/t14-,15-,17+,18+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329748
PNG
(CHEMBL1271791 | endo-2-((3S,5S)-3-ethyl-5-methylmo...)
Show SMILES CC[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-4-17-14-30-13-15(2)28(17)24-26-22-20(9-6-10-21(22)31-24)23(29)25-16-11-18-7-5-8-19(12-16)27(18)3/h6,9-10,15-19H,4-5,7-8,11-14H2,1-3H3,(H,25,29)/t15-,17-,18+,19+/m0/s1
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1n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122646
PNG
(CHEMBL3623125)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1ccccc1F)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H19F4N3O5S/c1-22-10-17(30-37(34,35)16-6-4-3-5-15(16)25)23(2,36-22)19-18(22)20(32)31(21(19)33)13-8-7-12(11-29)14(9-13)24(26,27)28/h3-9,17-19,30H,10H2,1-2H3/t17-,18-,19+,22-,23+/s2
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1n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122650
PNG
(CHEMBL3623127)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/s2
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1.70n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329745
PNG
(CHEMBL1271730 | endo-2-((S)-3-tert-butylmorpholino...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCOC[C@@H]1C(C)(C)C |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C25H36N4O3/c1-25(2,3)21-15-31-12-11-29(21)24-27-22-19(9-6-10-20(22)32-24)23(30)26-16-13-17-7-5-8-18(14-16)28(17)4/h6,9-10,16-18,21H,5,7-8,11-15H2,1-4H3,(H,26,30)/t17-,18-,21-/m1/s1
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2n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122647
PNG
(CHEMBL3623126)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1cccnc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C23H19F3N4O5S/c1-21-9-16(29-36(33,34)14-4-3-7-28-11-14)22(2,35-21)18-17(21)19(31)30(20(18)32)13-6-5-12(10-27)15(8-13)23(24,25)26/h3-8,11,16-18,29H,9H2,1-2H3/t16-,17-,18+,21-,22+/s2
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2n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329724
PNG
(CHEMBL1271960 | endo-2-((2S,6S)-2,6-dimethylpipera...)
Show SMILES C[C@H]1CNC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H33N5O2/c1-14-12-24-13-15(2)28(14)23-26-21-19(8-5-9-20(21)30-23)22(29)25-16-10-17-6-4-7-18(11-16)27(17)3/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3,(H,25,29)/t14-,15-,17+,18+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122640
PNG
(CHEMBL3623119)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C21H20F3N3O4/c1-4-14(28)26-13-8-19(2)15-16(20(13,3)31-19)18(30)27(17(15)29)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,15-16H,4,8H2,1-3H3,(H,26,28)/t13-,15-,16+,19-,20+/s2
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3n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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3.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329744
PNG
(CHEMBL1271678 | endo-2-((S)-3-isobutylmorpholino)-...)
Show SMILES CC(C)C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:31:30:25.26.27:29.22.23|
Show InChI InChI=1S/C25H36N4O3/c1-16(2)12-20-15-31-11-10-29(20)25-27-23-21(8-5-9-22(23)32-25)24(30)26-17-13-18-6-4-7-19(14-17)28(18)3/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H,26,30)/t18-,19-,20+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323038
PNG
(4-[(1S,2S,6R,7R)-9-(6-Chloro-pyrimidin-4-yl)-1,7-d...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cc(Cl)ncn1 |r|
Show InChI InChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,32-33H,8-9H2,1-2H3/t20-,21+
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3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323017
PNG
(4-((1S,2S,6R,7R)-9-Methoxy-1,7-dimethyl-3,5-dioxo-...)
Show SMILES CON1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C19H18F3N3O4/c1-17-8-24(28-3)9-18(2,29-17)14-13(17)15(26)25(16(14)27)11-5-4-10(7-23)12(6-11)19(20,21)22/h4-6,26-27H,8-9H2,1-3H3/t17-,18+
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329742
PNG
(CHEMBL1271629 | endo-N-((1R,5R)-9-methyl-9-azabicy...)
Show SMILES CCC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-3-6-19-15-30-12-11-28(19)24-26-22-20(9-5-10-21(22)31-24)23(29)25-16-13-17-7-4-8-18(14-16)27(17)2/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3,(H,25,29)/t17-,18-,19+/m1/s1
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3.90n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329741
PNG
(CHEMBL1271628 | endo-2-((S)-3-ethylmorpholino)-N-(...)
Show SMILES CC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C23H32N4O3/c1-3-16-14-29-11-10-27(16)23-25-21-19(8-5-9-20(21)30-23)22(28)24-15-12-17-6-4-7-18(13-15)26(17)2/h5,8-9,15-18H,3-4,6-7,10-14H2,1-2H3,(H,24,28)/t16-,17+,18+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329730
PNG
((S)-2-amino-6-chloro-N-(quinuclidin-3-yl)benzo[d]o...)
Show SMILES Nc1nc2c(cc(Cl)cc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:14.15,TLB:13:14:18.17:20.21,(4.69,-4.73,;3.15,-4.73,;2.24,-3.48,;.76,-3.96,;-.57,-3.2,;-1.9,-3.97,;-1.9,-5.51,;-3.24,-6.28,;-.57,-6.28,;.76,-5.51,;2.24,-5.99,;-.58,-1.66,;-1.91,-.89,;.76,-.88,;.75,.66,;.56,2.04,;2.02,2.68,;3.38,2.08,;3.65,.68,;2.28,1.32,;2.54,3.21,;2.09,4.32,)|
Show InChI InChI=1S/C15H17ClN4O2/c16-9-5-10(13-12(6-9)22-15(17)19-13)14(21)18-11-7-20-3-1-8(11)2-4-20/h5-6,8,11H,1-4,7H2,(H2,17,19)(H,18,21)/t11-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329743
PNG
(CHEMBL1271677 | endo-2-((S)-3-isopropylmorpholino)...)
Show SMILES CC(C)[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
Show InChI InChI=1S/C24H34N4O3/c1-15(2)20-14-30-11-10-28(20)24-26-22-19(8-5-9-21(22)31-24)23(29)25-16-12-17-6-4-7-18(13-16)27(17)3/h5,8-9,15-18,20H,4,6-7,10-14H2,1-3H3,(H,25,29)/t17-,18-,20-/m1/s1
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5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323023
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F3N3O5/c1-4-31-18(30)26-9-19(2)14-15(20(3,10-26)32-19)17(29)27(16(14)28)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,28-29H,4,9-10H2,1-3H3/t19-,20+
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323039
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-9-pyrimidi...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1ncccn1 |r|
Show InChI InChI=1S/C22H18F3N5O3/c1-20-10-29(19-27-6-3-7-28-19)11-21(2,33-20)16-15(20)17(31)30(18(16)32)13-5-4-12(9-26)14(8-13)22(23,24)25/h3-8,31-32H,10-11H2,1-2H3/t20-,21+
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6.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323024
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CCCOC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F3N3O5/c1-4-7-32-19(31)27-10-20(2)15-16(21(3,11-27)33-20)18(30)28(17(15)29)13-6-5-12(9-26)14(8-13)22(23,24)25/h5-6,8,29-30H,4,7,10-11H2,1-3H3/t20-,21+
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6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329747
PNG
(2-((3S,5S)-3,5-dimethylmorpholino)-N-((S)-quinucli...)
Show SMILES C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wU:1.0,wD:20.22,5.5,TLB:19:20:24.23:26.27,(46.08,-23.8,;46.85,-25.13,;48.39,-25.12,;49.17,-26.46,;48.39,-27.8,;46.86,-27.8,;46.08,-29.13,;46.09,-26.46,;44.55,-26.46,;43.64,-25.21,;42.16,-25.69,;40.83,-24.93,;39.5,-25.7,;39.5,-27.24,;40.83,-28.01,;42.17,-27.24,;43.64,-27.72,;40.82,-23.39,;39.49,-22.62,;42.16,-22.61,;42.15,-21.07,;41.96,-19.69,;43.43,-19.05,;44.78,-19.65,;45.05,-21.05,;43.69,-20.41,;43.94,-18.52,;43.5,-17.41,)|
Show InChI InChI=1S/C21H28N4O3/c1-13-11-27-12-14(2)25(13)21-23-19-16(4-3-5-18(19)28-21)20(26)22-17-10-24-8-6-15(17)7-9-24/h3-5,13-15,17H,6-12H2,1-2H3,(H,22,26)/t13-,14-,17+/m0/s1
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6.80n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122643
PNG
(CHEMBL3623122)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NC(=O)ON1CCN(C)CC1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H26F3N5O5/c1-22-11-16(29-21(35)36-31-8-6-30(3)7-9-31)23(2,37-22)18-17(22)19(33)32(20(18)34)14-5-4-13(12-28)15(10-14)24(25,26)27/h4-5,10,16-18H,6-9,11H2,1-3H3,(H,29,35)/t16-,17-,18+,22-,23+/s2
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7n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122635
PNG
(CHEMBL3623114)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@@H]1O)c1ccc(C#N)c(I)c1 |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/s2
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8n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329728
PNG
(CHEMBL1272073 | endo-2-cyclopropyl-N-((1R,5R)-9-me...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)C1CC1 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C20H25N3O2/c1-23-14-4-2-5-15(23)11-13(10-14)21-19(24)16-6-3-7-17-18(16)22-20(25-17)12-8-9-12/h3,6-7,12-15H,2,4-5,8-11H2,1H3,(H,21,24)/t14-,15-/m1/s1
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8.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323035
PNG
(3-[(1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phen...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C25H21F3N4O4/c1-23-11-31(15-5-3-4-13(8-15)20(30)33)12-24(2,36-23)19-18(23)21(34)32(22(19)35)16-7-6-14(10-29)17(9-16)25(26,27)28/h3-9,34-35H,11-12H2,1-2H3,(H2,30,33)/t23-,24+
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323037
PNG
(4-[(1S,2S,6R,7R)-9-(3-Methanesulfonyl-phenyl)-1,7-...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C25H22F3N3O5S/c1-23-12-30(15-5-4-6-17(9-15)37(3,34)35)13-24(2,36-23)20-19(23)21(32)31(22(20)33)16-8-7-14(11-29)18(10-16)25(26,27)28/h4-10,32-33H,12-13H2,1-3H3/t23-,24+
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9.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122645
PNG
(CHEMBL3623124)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)c1ccccc1)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17-19,29H,11H2,1-2H3/t17-,18-,19+,22-,23+/s2
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10n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323025
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES CC(C)OC(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F3N3O5/c1-11(2)32-19(31)27-9-20(3)15-16(21(4,10-27)33-20)18(30)28(17(15)29)13-6-5-12(8-26)14(7-13)22(23,24)25/h5-7,11,29-30H,9-10H2,1-4H3/t20-,21+
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122644
PNG
(CHEMBL3623123)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(C)(=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C19H18F3N3O5S/c1-17-7-12(24-31(3,28)29)18(2,30-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24H,7H2,1-3H3/t12-,13-,14+,17-,18+/s2
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12n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323032
PNG
(4-[(1R,2R,6S,7S)-3,5-dioxo-9-(phenylsulfonyl)-11-o...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H20F3N3O5S/c1-22-12-29(36(33,34)16-6-4-3-5-7-16)13-23(2,35-22)19-18(22)20(31)30(21(19)32)15-9-8-14(11-28)17(10-15)24(25,26)27/h3-10,31-32H,12-13H2,1-2H3/t22-,23+
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329754
PNG
((S)-2-(diethylamino)-N-(quinuclidin-3-yl)benzo[d]o...)
Show SMILES CCN(CC)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:17.18,TLB:16:17:21.20:23.24,(.57,-1.9,;-.97,-1.9,;-1.74,-3.24,;-.97,-4.57,;.57,-4.56,;-3.28,-3.24,;-4.19,-1.99,;-5.66,-2.47,;-7,-1.7,;-8.32,-2.47,;-8.33,-4.02,;-6.99,-4.79,;-5.66,-4.02,;-4.19,-4.49,;-7,-.16,;-8.34,.6,;-5.67,.61,;-5.67,2.15,;-5.87,3.53,;-4.4,4.18,;-3.05,3.57,;-2.77,2.17,;-4.14,2.81,;-3.88,4.71,;-4.33,5.81,)|
Show InChI InChI=1S/C19H26N4O2/c1-3-23(4-2)19-21-17-14(6-5-7-16(17)25-19)18(24)20-15-12-22-10-8-13(15)9-11-22/h5-7,13,15H,3-4,8-12H2,1-2H3,(H,20,24)/t15-/m1/s1
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12.4n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329739
PNG
(CHEMBL1271570 | endo-N-(8-methyl-8-azabicyclo[3.2....)
Show SMILES C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
Show InChI InChI=1S/C22H30N4O3/c1-14-13-28-10-9-26(14)22-24-20-18(7-4-8-19(20)29-22)21(27)23-15-11-16-5-3-6-17(12-15)25(16)2/h4,7-8,14-17H,3,5-6,9-13H2,1-2H3,(H,23,27)/t14-,16+,17+/m0/s1
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12.9n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329729
PNG
((S)-2-amino-N-(quinuclidin-3-yl)benzo[d]oxazole-4-...)
Show SMILES Nc1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:13.14,TLB:12:13:17.16:19.20,(3.57,-5.44,;2.04,-5.44,;1.13,-4.19,;-.35,-4.67,;-1.68,-3.9,;-3.01,-4.67,;-3.01,-6.22,;-1.68,-6.99,;-.35,-6.22,;1.13,-6.7,;-1.69,-2.36,;-3.02,-1.6,;-.36,-1.59,;-.36,-.05,;-.56,1.33,;.91,1.98,;2.26,1.37,;2.54,-.03,;1.17,.61,;1.43,2.51,;.98,3.61,)|
Show InChI InChI=1S/C15H18N4O2/c16-15-18-13-10(2-1-3-12(13)21-15)14(20)17-11-8-19-6-4-9(11)5-7-19/h1-3,9,11H,4-8H2,(H2,16,18)(H,17,20)/t11-/m1/s1
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13.8n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323018
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-9-propyl-1...)
Show SMILES CCCN1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N3O3/c1-4-7-26-10-19(2)15-16(20(3,11-26)30-19)18(29)27(17(15)28)13-6-5-12(9-25)14(8-13)21(22,23)24/h5-6,8,28-29H,4,7,10-11H2,1-3H3/t19-,20+
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323015
PNG
(4-((1S,2S,6R,7R)-9-Isopropyl-1,7-dimethyl-3,5,8,10...)
Show SMILES CC(C)N1C(=O)[C@]2(C)O[C@@](C)(c3c(O)n(c(O)c23)-c2ccc(C#N)c(c2)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C21H18F3N3O5/c1-9(2)26-17(30)19(3)13-14(20(4,32-19)18(26)31)16(29)27(15(13)28)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,9,28-29H,1-4H3/t19-,20+
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329726
PNG
(CHEMBL1272017 | endo-2-(2-methoxyphenyl)-N-((1R,5R...)
Show SMILES COc1ccccc1-c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C24H27N3O3/c1-27-16-7-5-8-17(27)14-15(13-16)25-23(28)19-10-6-12-21-22(19)26-24(30-21)18-9-3-4-11-20(18)29-2/h3-4,6,9-12,15-17H,5,7-8,13-14H2,1-2H3,(H,25,28)/t16-,17-/m1/s1
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14.9n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329731
PNG
(CHEMBL1272174 | endo-N-((1R,5R)-9-methyl-9-azabicy...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccccc1 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C23H25N3O2/c1-26-17-9-5-10-18(26)14-16(13-17)24-22(27)19-11-6-12-20-21(19)25-23(28-20)15-7-3-2-4-8-15/h2-4,6-8,11-12,16-18H,5,9-10,13-14H2,1H3,(H,24,27)/t17-,18-/m1/s1
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15.1n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323031
PNG
(4-((1S,2S,6R,7R)-9-Ethanesulfonyl-1,7-dimethyl-3,5...)
Show SMILES CCS(=O)(=O)N1C[C@]2(C)O[C@](C)(C1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-9-18(2)14-15(19(3,10-25)31-18)17(28)26(16(14)27)12-6-5-11(8-24)13(7-12)20(21,22)23/h5-7,27-28H,4,9-10H2,1-3H3/t18-,19+
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329732
PNG
(CHEMBL1272175 | endo-2-(4-fluorophenyl)-N-((1R,5R)...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccc(F)cc1 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C23H24FN3O2/c1-27-17-4-2-5-18(27)13-16(12-17)25-22(28)19-6-3-7-20-21(19)26-23(29-20)14-8-10-15(24)11-9-14/h3,6-11,16-18H,2,4-5,12-13H2,1H3,(H,25,28)/t17-,18-/m1/s1
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16.3n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329751
PNG
(CHEMBL1271904 | endo-N-((1R,5R)-9-methyl-9-azabicy...)
Show SMILES C[C@H]1CNCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
Show InChI InChI=1S/C22H31N5O2/c1-14-13-23-9-10-27(14)22-25-20-18(7-4-8-19(20)29-22)21(28)24-15-11-16-5-3-6-17(12-15)26(16)2/h4,7-8,14-17,23H,3,5-6,9-13H2,1-2H3,(H,24,28)/t14-,16+,17+/m0/s1
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16.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329733
PNG
(CHEMBL1272230 | endo-2-(4-chlorophenyl)-N-((1R,5R)...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccc(Cl)cc1 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C23H24ClN3O2/c1-27-17-4-2-5-18(27)13-16(12-17)25-22(28)19-6-3-7-20-21(19)26-23(29-20)14-8-10-15(24)11-9-14/h3,6-11,16-18H,2,4-5,12-13H2,1H3,(H,25,28)/t17-,18-/m1/s1
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18n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329756
PNG
((S)-2-(dimethylamino)-N-(quinuclidin-3-yl)benzo[d]...)
Show SMILES CN(C)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:15.16,TLB:14:15:19.18:21.22,(4.16,-5.27,;3.39,-3.94,;4.15,-2.6,;1.85,-3.94,;.94,-2.69,;-.54,-3.17,;-1.87,-2.4,;-3.2,-3.17,;-3.2,-4.72,;-1.87,-5.49,;-.53,-4.72,;.94,-5.19,;-1.88,-.86,;-3.21,-.1,;-.54,-.09,;-.55,1.45,;-.74,2.83,;.73,3.48,;2.08,2.87,;2.35,1.47,;.99,2.11,;1.24,4.01,;.8,5.11,)|
Show InChI InChI=1S/C17H22N4O2/c1-20(2)17-19-15-12(4-3-5-14(15)23-17)16(22)18-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)/t13-/m1/s1
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18.2n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50329734
PNG
(CHEMBL1272231 | endo-2-(4-methoxyphenyl)-N-((1R,5R...)
Show SMILES COc1ccc(cc1)-c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
Show InChI InChI=1S/C24H27N3O3/c1-27-17-5-3-6-18(27)14-16(13-17)25-23(28)20-7-4-8-21-22(20)26-24(30-21)15-9-11-19(29-2)12-10-15/h4,7-12,16-18H,3,5-6,13-14H2,1-2H3,(H,25,28)/t17-,18-/m1/s1
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18.8n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human HT3A receptor


Bioorg Med Chem Lett 20: 6538-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.038
BindingDB Entry DOI: 10.7270/Q2Z31ZVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323012
PNG
(2-Trifluoromethyl-4-((1S,2S,6R,7R)-1,7,9-trimethyl...)
Show SMILES CN1C(=O)[C@]2(C)O[C@@](C)(c3c(O)n(c(O)c23)-c2ccc(C#N)c(c2)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C19H14F3N3O5/c1-17-11-12(18(2,30-17)16(29)24(3)15(17)28)14(27)25(13(11)26)9-5-4-8(7-23)10(6-9)19(20,21)22/h4-6,26-27H,1-3H3/t17-,18+
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323011
PNG
(4-((1S,2S,6R,7R)-1,7-Dimethyl-3,5-dioxo-11-oxa-4,9...)
Show SMILES C[C@@]12CNC[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H16F3N3O3/c1-16-7-23-8-17(2,27-16)13-12(16)14(25)24(15(13)26)10-4-3-9(6-22)11(5-10)18(19,20)21/h3-5,23,25-26H,7-8H2,1-2H3/t16-,17+
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323036
PNG
(3-[(1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phen...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)c1cccc(c1)S(N)(=O)=O |r|
Show InChI InChI=1S/C24H21F3N4O5S/c1-22-11-30(14-4-3-5-16(8-14)37(29,34)35)12-23(2,36-22)19-18(22)20(32)31(21(19)33)15-7-6-13(10-28)17(9-15)24(25,26)27/h3-9,32-33H,11-12H2,1-2H3,(H2,29,34,35)/t22-,23+
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22n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323022
PNG
(4-((1S,2S,6R,7R)-9-Benzoyl-1,7-dimethyl-3,5-dioxo-...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H20F3N3O4/c1-23-12-30(20(32)14-6-4-3-5-7-14)13-24(2,35-23)19-18(23)21(33)31(22(19)34)16-9-8-15(11-29)17(10-16)25(26,27)28/h3-10,33-34H,12-13H2,1-2H3/t23-,24+
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122637
PNG
(CHEMBL3623116)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1C(=O)OC(C)C)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C22H21F3N2O5/c1-10(2)31-19(30)14-8-20(3)15-16(21(14,4)32-20)18(29)27(17(15)28)12-6-5-11(9-26)13(7-12)22(23,24)25/h5-7,10,14-16H,8H2,1-4H3/t14-,15+,16-,20+,21-/s2
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23n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50323029
PNG
((1S,2S,6R,7R)-4-(4-Cyano-3-trifluoromethyl-phenyl)...)
Show SMILES C[C@@]12CN(C[C@@](C)(O1)c1c(O)n(c(O)c21)-c1ccc(C#N)c(c1)C(F)(F)F)C(=O)Nc1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H20F4N4O4/c1-23-11-32(22(36)31-15-6-4-14(26)5-7-15)12-24(2,37-23)19-18(23)20(34)33(21(19)35)16-8-3-13(10-30)17(9-16)25(27,28)29/h3-9,34-35H,11-12H2,1-2H3,(H,31,36)/t23-,24+
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29n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from AR in human MDA-MB-453 cells


Bioorg Med Chem Lett 20: 4491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.034
BindingDB Entry DOI: 10.7270/Q2MK6DVH
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50122639
PNG
(CHEMBL3623118)
Show SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1N)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Show InChI InChI=1/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16-,17+/s2
PDB
MMDB

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31n/an/an/an/an/an/an/an/a



Bristol Myers-Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis


ACS Med Chem Lett 6: 908-12 (2015)


BindingDB Entry DOI: 10.7270/Q2QV3P96
More data for this
Ligand-Target Pair
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