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Compile Data Set for Download or QSAR

Found 142 hits with Last Name = 'frenkl' and Initial = 't'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146155
PNG
(CHEMBL3764774)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50448787
PNG
(CHEMBL3128178)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4scnc34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H26N4O2S/c29-23(16-2-1-11-25-13-16)20-9-7-18(27-20)12-15-3-5-17(6-4-15)28-24(30)19-8-10-21-22(19)26-14-31-21/h1-6,11,13-14,18-20,23,27,29H,7-10,12H2,(H,28,30)/t18-,19+,20+,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146157
PNG
(CHEMBL3764950)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(15-28-16-25-13-12-23(28)30)27-19-8-6-17(7-9-19)14-20-10-11-21(26-20)24(31)18-4-2-1-3-5-18/h1-9,12-13,16,20-21,24,26,31H,10-11,14-15H2,(H,27,29)/t20-,21+,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146161
PNG
(CHEMBL3763998)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O3/c1-16(29-22(30)5-3-13-26-29)24(32)28-19-8-6-17(7-9-19)14-20-10-11-21(27-20)23(31)18-4-2-12-25-15-18/h2-9,12-13,15-16,20-21,23,27,31H,10-11,14H2,1H3,(H,28,32)/t16-,20-,21+,23+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50448789
PNG
(CHEMBL3128188)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22-,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146159
PNG
(CHEMBL3764592)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ccccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27N3O3/c29-23(17-28-15-5-4-8-24(28)30)27-20-11-9-18(10-12-20)16-21-13-14-22(26-21)25(31)19-6-2-1-3-7-19/h1-12,15,21-22,25-26,31H,13-14,16-17H2,(H,27,29)/t21-,22+,25+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from human Cav1.2 channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50146155
PNG
(CHEMBL3764774)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146155
PNG
(CHEMBL3764774)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-demethylation

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146158
PNG
(CHEMBL3763594)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cccnc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-14-4-13-25-24(28)31)27-19-9-7-17(8-10-19)15-20-11-12-21(26-20)23(30)18-5-2-1-3-6-18/h1-10,13-14,20-21,23,26,30H,11-12,15-16H2,(H,27,29)/t20-,21+,23+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146156
PNG
(CHEMBL3764088)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-23(30)7-4-14-25-28)27-19-10-8-17(9-11-19)15-20-12-13-21(26-20)24(31)18-5-2-1-3-6-18/h1-11,14,20-21,24,26,31H,12-13,15-16H2,(H,27,29)/t20-,21+,24+/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50146162
PNG
(CHEMBL3763934)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4cccc(=O)n34)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26+/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human dopamine transporter

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50448787
PNG
(CHEMBL3128178)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4scnc34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H26N4O2S/c29-23(16-2-1-11-25-13-16)20-9-7-18(27-20)12-15-3-5-17(6-4-15)28-24(30)19-8-10-21-22(19)26-14-31-21/h1-6,11,13-14,18-20,23,27,29H,7-10,12H2,(H,28,30)/t18-,19+,20+,23+/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146162
PNG
(CHEMBL3763934)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4cccc(=O)n34)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26+/m0/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from human Cav1.2 channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146160
PNG
(CHEMBL3765335)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N4O3/c1-17(29-23(30)8-5-15-26-29)25(32)28-20-11-9-18(10-12-20)16-21-13-14-22(27-21)24(31)19-6-3-2-4-7-19/h2-12,15,17,21-22,24,27,31H,13-14,16H2,1H3,(H,28,32)/t17-,21-,22+,24+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50146154
PNG
(KRP-114V | MK-4618 | Vibegron)
Show SMILES [H][C@@](O)(c1ccccc1)[C@@]1([H])CC[C@@]([H])(Cc2ccc(NC(=O)[C@]3([H])CCc4nccc(=O)n34)cc2)N1 |r|
Show InChI InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-demethylation

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50146155
PNG
(CHEMBL3764774)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from human Cav1.2 channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG channel

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146154
PNG
(KRP-114V | MK-4618 | Vibegron)
Show SMILES [H][C@@](O)(c1ccccc1)[C@@]1([H])CC[C@@]([H])(Cc2ccc(NC(=O)[C@]3([H])CCc4nccc(=O)n34)cc2)N1 |r|
Show InChI InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50448787
PNG
(CHEMBL3128178)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4scnc34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H26N4O2S/c29-23(16-2-1-11-25-13-16)20-9-7-18(27-20)12-15-3-5-17(6-4-15)28-24(30)19-8-10-21-22(19)26-14-31-21/h1-6,11,13-14,18-20,23,27,29H,7-10,12H2,(H,28,30)/t18-,19+,20+,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50448789
PNG
(CHEMBL3128188)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22-,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146161
PNG
(CHEMBL3763998)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O3/c1-16(29-22(30)5-3-13-26-29)24(32)28-19-8-6-17(7-9-19)14-20-10-11-21(27-20)23(31)18-4-2-12-25-15-18/h2-9,12-13,15-16,20-21,23,27,31H,10-11,14H2,1H3,(H,28,32)/t16-,20-,21+,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146156
PNG
(CHEMBL3764088)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-23(30)7-4-14-25-28)27-19-10-8-17(9-11-19)15-20-12-13-21(26-20)24(31)18-5-2-1-3-6-18/h1-11,14,20-21,24,26,31H,12-13,15-16H2,(H,27,29)/t20-,21+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146157
PNG
(CHEMBL3764950)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(15-28-16-25-13-12-23(28)30)27-19-8-6-17(7-9-19)14-20-10-11-21(26-20)24(31)18-4-2-1-3-5-18/h1-9,12-13,16,20-21,24,26,31H,10-11,14-15H2,(H,27,29)/t20-,21+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146158
PNG
(CHEMBL3763594)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cccnc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-14-4-13-25-24(28)31)27-19-9-7-17(8-10-19)15-20-11-12-21(26-20)23(30)18-5-2-1-3-6-18/h1-10,13-14,20-21,23,26,30H,11-12,15-16H2,(H,27,29)/t20-,21+,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146159
PNG
(CHEMBL3764592)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ccccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27N3O3/c29-23(17-28-15-5-4-8-24(28)30)27-20-11-9-18(10-12-20)16-21-13-14-22(26-21)25(31)19-6-2-1-3-7-19/h1-12,15,21-22,25-26,31H,13-14,16-17H2,(H,27,29)/t21-,22+,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146160
PNG
(CHEMBL3765335)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N4O3/c1-17(29-23(30)8-5-15-26-29)25(32)28-20-11-9-18(10-12-20)16-21-13-14-22(27-21)24(31)19-6-3-2-4-7-19/h2-12,15,17,21-22,24,27,31H,13-14,16H2,1H3,(H,28,32)/t17-,21-,22+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146161
PNG
(CHEMBL3763998)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O3/c1-16(29-22(30)5-3-13-26-29)24(32)28-19-8-6-17(7-9-19)14-20-10-11-21(27-20)23(31)18-4-2-12-25-15-18/h2-9,12-13,15-16,20-21,23,27,31H,10-11,14H2,1H3,(H,28,32)/t16-,20-,21+,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146162
PNG
(CHEMBL3763934)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4cccc(=O)n34)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50146154
PNG
(KRP-114V | MK-4618 | Vibegron)
Show SMILES [H][C@@](O)(c1ccccc1)[C@@]1([H])CC[C@@]([H])(Cc2ccc(NC(=O)[C@]3([H])CCc4nccc(=O)n34)cc2)N1 |r|
Show InChI InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146160
PNG
(CHEMBL3765335)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@H](C)n3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N4O3/c1-17(29-23(30)8-5-15-26-29)25(32)28-20-11-9-18(10-12-20)16-21-13-14-22(27-21)24(31)19-6-3-2-4-7-19/h2-12,15,17,21-22,24,27,31H,13-14,16H2,1H3,(H,28,32)/t17-,21-,22+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146159
PNG
(CHEMBL3764592)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ccccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27N3O3/c29-23(17-28-15-5-4-8-24(28)30)27-20-11-9-18(10-12-20)16-21-13-14-22(26-21)25(31)19-6-2-1-3-7-19/h1-12,15,21-22,25-26,31H,13-14,16-17H2,(H,27,29)/t21-,22+,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146158
PNG
(CHEMBL3763594)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cccnc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-14-4-13-25-24(28)31)27-19-9-7-17(8-10-19)15-20-11-12-21(26-20)23(30)18-5-2-1-3-6-18/h1-10,13-14,20-21,23,26,30H,11-12,15-16H2,(H,27,29)/t20-,21+,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146157
PNG
(CHEMBL3764950)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(15-28-16-25-13-12-23(28)30)27-19-8-6-17(7-9-19)14-20-10-11-21(26-20)24(31)18-4-2-1-3-5-18/h1-9,12-13,16,20-21,24,26,31H,10-11,14-15H2,(H,27,29)/t20-,21+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146162
PNG
(CHEMBL3763934)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4cccc(=O)n34)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146156
PNG
(CHEMBL3764088)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3ncccc3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3/c29-22(16-28-23(30)7-4-14-25-28)27-19-10-8-17(9-11-19)15-20-12-13-21(26-20)24(31)18-5-2-1-3-6-18/h1-11,14,20-21,24,26,31H,12-13,15-16H2,(H,27,29)/t20-,21+,24+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50146155
PNG
(CHEMBL3764774)
Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)N1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C28H28N4O3/c33-26(17-32-18-29-24-9-5-4-8-23(24)28(32)35)31-21-12-10-19(11-13-21)16-22-14-15-25(30-22)27(34)20-6-2-1-3-7-20/h1-13,18,22,25,27,30,34H,14-17H2,(H,31,33)/t22-,25+,27+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50448789
PNG
(CHEMBL3128188)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22-,23+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50448787
PNG
(CHEMBL3128178)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4scnc34)cc2)N1)c1cccnc1 |r|
Show InChI InChI=1S/C24H26N4O2S/c29-23(16-2-1-11-25-13-16)20-9-7-18(27-20)12-15-3-5-17(6-4-15)28-24(30)19-8-10-21-22(19)26-14-31-21/h1-6,11,13-14,18-20,23,27,29H,7-10,12H2,(H,28,30)/t18-,19+,20+,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01372
BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
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