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Compile Data Set for Download or QSAR

Found 731 hits with Last Name = 'swain' and Initial = 'cj'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50117522
PNG
((5S,6R,9S)-5-(4-Fluoro-phenyl)-9-(2-trifluoromethy...)
Show SMILES Fc1ccc(cc1)[C@@H]1NCCOC11CC[C@H](CO1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H21F4NO2/c22-16-7-5-14(6-8-16)19-20(27-12-11-26-19)10-9-15(13-28-20)17-3-1-2-4-18(17)21(23,24)25/h1-8,15,19,26H,9-13H2/t15-,19+,20?/m1/s1
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28n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound to human Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2515-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00506-1
BindingDB Entry DOI: 10.7270/Q27P8XQ9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114942
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-
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43n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178273
PNG
(CHEMBL202775 | N-((2-(2-cyclopropoxy-5-(trifluorom...)
Show SMILES Fc1ccc(cc1)C12CC(CNS(=O)(=O)c3ccccc3)C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2
Show InChI InChI=1S/C31H33F4N3O4S/c32-23-8-6-22(7-9-23)30-17-21(19-37-43(39,40)26-4-2-1-3-5-26)27(38-30)13-15-29(30)36-18-20-16-25(42-31(33,34)35)12-14-28(20)41-24-10-11-24/h1-9,12,14,16,21,24,27,29,36-38H,10-11,13,15,17-19H2
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190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178267
PNG
(CHEMBL201362 | N-(2-methoxy-5-(trifluoromethoxy)be...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CNC1CCC2CCC1(N2)c1ccccc1
Show InChI InChI=1S/C22H25F3N2O2/c1-28-19-9-8-18(29-22(23,24)25)13-15(19)14-26-20-10-7-17-11-12-21(20,27-17)16-5-3-2-4-6-16/h2-6,8-9,13,17,20,26-27H,7,10-12,14H2,1H3
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240n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114962
PNG
(CHEMBL3085130 | N-[4-(4-Benzyl-4-hydroxy-piperidin...)
Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(O)(Cc2ccccc2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C35H38F6N2O2/c1-24(26-20-28(34(36,37)38)22-29(21-26)35(39,40)41)31(44)42-33(27-10-6-3-7-11-27)14-12-30(13-15-33)43-18-16-32(45,17-19-43)23-25-8-4-2-5-9-25/h2-11,20-22,24,30,45H,12-19,23H2,1H3,(H,42,44)
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260n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178271
PNG
((2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino...)
Show SMILES OCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1
Show InChI InChI=1S/C25H29F3N2O3/c26-25(27,28)33-20-8-10-22(32-19-6-7-19)16(12-20)14-29-23-11-9-21-17(15-31)13-24(23,30-21)18-4-2-1-3-5-18/h1-5,8,10,12,17,19,21,23,29-31H,6-7,9,11,13-15H2
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270n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179771
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1
Show InChI InChI=1S/C32H36F6N2O2/c33-31(34,35)24-18-22(19-25(20-24)32(36,37)38)27-8-14-40(28(27)41)30(23-4-2-1-3-5-23)9-6-26(7-10-30)39-15-11-29(12-16-39)13-17-42-21-29/h1-5,18-20,26-27H,6-17,21H2/t26-,27?,30-
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327n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178270
PNG
(CHEMBL382803 | N-(2-cyclopropoxy-5-(trifluorometho...)
Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(N3)c2ccccc2)c1
Show InChI InChI=1S/C24H27F3N2O2/c25-24(26,27)31-20-9-10-21(30-19-7-8-19)16(14-20)15-28-22-11-6-18-12-13-23(22,29-18)17-4-2-1-3-5-17/h1-5,9-10,14,18-19,22,28-29H,6-8,11-13,15H2
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360n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179768
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31-
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364n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50117508
PNG
((5S,6R,9R)-5-(4-Fluoro-phenyl)-9-(2-trifluoromethy...)
Show SMILES Fc1ccc(cc1)[C@@H]1NCCOC11CC[C@@H](CO1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H21F4NO2/c22-16-7-5-14(6-8-16)19-20(27-12-11-26-19)10-9-15(13-28-20)17-3-1-2-4-18(17)21(23,24)25/h1-8,15,19,26H,9-13H2/t15-,19-,20?/m0/s1
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400n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound to human Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2515-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00506-1
BindingDB Entry DOI: 10.7270/Q27P8XQ9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114954
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxo-1-o...)
Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCC(=O)O1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)29(42)39-30(23-5-3-2-4-6-23)13-9-26(10-14-30)40-15-11-21(12-16-40)27-7-8-28(41)43-27/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,42)
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400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178269
PNG
(CHEMBL382848 | N-((2-(2-cyclopropoxy-5-(trifluorom...)
Show SMILES CS(=O)(=O)NCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31F4N3O4S/c1-38(34,35)32-15-17-13-25(18-2-4-19(27)5-3-18)24(11-9-22(17)33-25)31-14-16-12-21(37-26(28,29)30)8-10-23(16)36-20-6-7-20/h2-5,8,10,12,17,20,22,24,31-33H,6-7,9,11,13-15H2,1H3
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420n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114955
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-methyl-...)
Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(C)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H34F6N2O/c1-19-10-14-37(15-11-19)25-8-12-27(13-9-25,22-6-4-3-5-7-22)36-26(38)20(2)21-16-23(28(30,31)32)18-24(17-21)29(33,34)35/h3-7,16-20,25H,8-15H2,1-2H3,(H,36,38)/t20?,25-,27+
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460n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114959
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxo-2-o...)
Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCOC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)28(41)39-30(23-5-3-2-4-6-23)12-7-26(8-13-30)40-14-9-21(10-15-40)27-11-16-43-29(27)42/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,41)
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490n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114963
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)
Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)
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710n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114960
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxa-8-a...)
Show SMILES CC(C(=O)N[C@]1(CCC(CC1)N1CCC2(CCCO2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40)
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730n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179773
PNG
(2-(3,5-bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)/t21?,26-,29-
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787n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179772
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1
Show InChI InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31-
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798n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179770
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-hydroxy-1-[4-...)
Show SMILES OC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C32H36F6N2O3/c33-31(34,35)24-18-23(19-25(20-24)32(36,37)38)30(42)12-16-40(27(30)41)29(22-4-2-1-3-5-22)8-6-26(7-9-29)39-14-10-28(11-15-39)13-17-43-21-28/h1-5,18-20,26,42H,6-17,21H2/t26-,29-,30?
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862n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179769
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-...)
Show SMILES COC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31?
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947n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114951
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2,2-dimet...)
Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCC(C)(C)O2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42)
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950n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179777
PNG
(3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...)
Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24-
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984n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114956
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,4-dioxa...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CC1)OCCO2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H34F6N2O3/c1-20(21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)26(39)37-27(22-5-3-2-4-6-22)9-7-25(8-10-27)38-13-11-28(12-14-38)40-15-16-41-28/h2-6,17-20,25H,7-16H2,1H3,(H,37,39)/t20?,25-,27-
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114964
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isoprop...)
Show SMILES CC(C)N1CCN(CC1)[C@H]1CC[C@@](CC1)(NC(=O)C(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)/t21?,26-,28-
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1.20E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114957
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(1-phenyl-4-p...)
Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F6N2O/c1-19(20-16-22(27(29,30)31)18-23(17-20)28(32,33)34)25(37)35-26(21-8-4-2-5-9-21)12-10-24(11-13-26)36-14-6-3-7-15-36/h2,4-5,8-9,16-19,24H,3,6-7,10-15H2,1H3,(H,35,37)/t19?,24-,26+
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1.20E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178274
PNG
(CHEMBL202141 | N-(2-chloro-5-(trifluoromethoxy)ben...)
Show SMILES FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(N3)c2ccccc2)c1
Show InChI InChI=1S/C21H22ClF3N2O/c22-18-8-7-17(28-21(23,24)25)12-14(18)13-26-19-9-6-16-10-11-20(19,27-16)15-4-2-1-3-5-15/h1-5,7-8,12,16,19,26-27H,6,9-11,13H2
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1.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114958
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-hydroxy...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23-24,37H,7-14H2,1H3,(H,35,38)/t18?,23-,26-
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1.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114953
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(4-dimethylam...)
Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H28F6N2O/c1-16(17-13-19(24(26,27)28)15-20(14-17)25(29,30)31)22(34)32-23(18-7-5-4-6-8-18)11-9-21(10-12-23)33(2)3/h4-8,13-16,21H,9-12H2,1-3H3,(H,32,34)/t16?,21-,23+
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179778
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C35H35F6N3O2/c1-32(25-20-26(34(36,37)38)22-27(21-25)35(39,40)41)16-17-44(31(32)46)33(24-8-4-2-5-9-24)14-12-28(13-15-33)42-18-19-43(30(45)23-42)29-10-6-3-7-11-29/h2-11,20-22,28H,12-19,23H2,1H3/t28-,32?,33-
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1.95E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179774
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H33F6N3O2/c35-33(36,37)25-19-23(20-26(21-25)34(38,39)40)29-13-16-43(31(29)45)32(24-7-3-1-4-8-24)14-11-27(12-15-32)41-17-18-42(30(44)22-41)28-9-5-2-6-10-28/h1-10,19-21,27,29H,11-18,22H2/t27-,29?,32-
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114952
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,1-dimet...)
Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(CC1)C1CCOC1(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C34H42F6N2O2/c1-22(24-19-26(33(35,36)37)21-27(20-24)34(38,39)40)30(43)41-32(25-7-5-4-6-8-25)14-9-28(10-15-32)42-16-11-23(12-17-42)29-13-18-44-31(29,2)3/h4-8,19-23,28-29H,9-18H2,1-3H3,(H,41,43)/t22?,28-,29?,32+
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2.20E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179775
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1Cl)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C35H34ClF6N3O2/c1-32(24-19-25(34(37,38)39)21-26(20-24)35(40,41)42)15-16-45(31(32)47)33(23-7-3-2-4-8-23)13-11-27(12-14-33)43-17-18-44(30(46)22-43)29-10-6-5-9-28(29)36/h2-10,19-21,27H,11-18,22H2,1H3/t27-,32?,33-
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2.99E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179779
PNG
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H33F6N3O2/c1-22(23-18-25(32(34,35)36)20-26(19-23)33(37,38)39)30(44)40-31(24-8-4-2-5-9-24)14-12-27(13-15-31)41-16-17-42(29(43)21-41)28-10-6-3-7-11-28/h2-11,18-20,22,27H,12-17,21H2,1H3,(H,40,44)/t22?,27-,31-
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3.71E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114961
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-oxo-pip...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(=O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H30F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23H,7-14H2,1H3,(H,35,38)/t18?,23-,26-
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4.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel)


Bioorg Med Chem Lett 12: 1759-62 (2002)


Article DOI: 10.1016/s0960-894x(02)00250-0
BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178266
PNG
(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...)
Show SMILES OC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F4N2O4/c26-16-3-1-15(2-4-16)24-12-19(23(32)33)20(31-24)8-10-22(24)30-13-14-11-18(35-25(27,28)29)7-9-21(14)34-17-5-6-17/h1-4,7,9,11,17,19-20,22,30-31H,5-6,8,10,12-13H2,(H,32,33)
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4.80E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178268
PNG
(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...)
Show SMILES CS(=O)(=O)NC(=O)C1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H29F4N3O5S/c1-39(35,36)33-24(34)20-13-25(16-2-4-17(27)5-3-16)23(11-9-21(20)32-25)31-14-15-12-19(38-26(28,29)30)8-10-22(15)37-18-6-7-18/h2-5,8,10,12,18,20-21,23,31-32H,6-7,9,11,13-14H2,1H3,(H,33,34)
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>5.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178276
PNG
(5-(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylami...)
Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2n[nH]c(=O)[nH]2)c2ccccc2)c1
Show InChI InChI=1S/C26H28F3N5O3/c27-26(28,29)37-18-8-10-21(36-17-6-7-17)15(12-18)14-30-22-11-9-20-19(23-31-24(35)34-33-23)13-25(22,32-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,30,32H,6-7,9,11,13-14H2,(H2,31,33,34,35)
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5.80E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178272
PNG
(CHEMBL201192 | N-(2-cyclopropoxy-5-(trifluorometho...)
Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(CC3c2nnn[nH]2)c2ccccc2)c1
Show InChI InChI=1S/C25H27F3N6O2/c26-25(27,28)36-18-8-10-21(35-17-6-7-17)15(12-18)14-29-22-11-9-20-19(23-31-33-34-32-23)13-24(22,30-20)16-4-2-1-3-5-16/h1-5,8,10,12,17,19-20,22,29-30H,6-7,9,11,13-14H2,(H,31,32,33,34)
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>6.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50178265
PNG
(2-(2-cyclopropoxy-5-(trifluoromethoxy)benzylamino)...)
Show SMILES Fc1ccc(cc1)C12CC(C(CCC1NCc1cc(OC(F)(F)F)ccc1OC1CC1)N2)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31F4N3O5S/c32-21-8-6-20(7-9-21)30-17-25(29(39)38-44(40,41)24-4-2-1-3-5-24)26(37-30)13-15-28(30)36-18-19-16-23(43-31(33,34)35)12-14-27(19)42-22-10-11-22/h1-9,12,14,16,22,25-26,28,36-37H,10-11,13,15,17-18H2,(H,38,39)
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>6.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labelled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179776
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H35F6N3O2/c36-34(37,38)26-20-24(21-27(22-26)35(39,40)41)30-12-7-17-44(32(30)46)33(25-8-3-1-4-9-25)15-13-28(14-16-33)42-18-19-43(31(45)23-42)29-10-5-2-6-11-29/h1-6,8-11,20-22,28,30H,7,12-19,23H2/t28-,30?,33-
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6.53E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50052278
PNG
(5-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3n[nH]c(=O)[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O2/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-35-18-7-4-8-33(12-19-30-21(34)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,34)/t18-,20-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 39: 2907-14 (1996)


Article DOI: 10.1021/jm9506534
BindingDB Entry DOI: 10.7270/Q2D21WP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50403954
PNG
(CHEMBL2112366)
Show SMILES COc1ccc(cc1C1=CC2(CCCN[C@H]2c2ccccc2)OC1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C23H22F3N5O2/c1-32-19-9-8-17(31-21(23(24,25)26)28-29-30-31)12-18(19)16-13-22(33-14-16)10-5-11-27-20(22)15-6-3-2-4-7-15/h2-4,6-9,12-13,20,27H,5,10-11,14H2,1H3/t20-,22?/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells


Bioorg Med Chem Lett 12: 2719-22 (2002)


Article DOI: 10.1016/s0960-894x(02)00509-7
BindingDB Entry DOI: 10.7270/Q2C828NC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50002660
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m0/s1
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n/an/a 0.0850n/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-SP to the CHO cell line expressing human Tachykinin receptor 1


J Med Chem 38: 4793-805 (1996)


Article DOI: 10.1021/jm00024a007
BindingDB Entry DOI: 10.7270/Q2PG1QRK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50290861
PNG
(5-{3-[1-(3,5-Dichloro-phenyl)-ethoxy]-2-phenyl-pip...)
Show SMILES C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/t14-,19+,21+/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonism of NK1 receptor in rat liver microsomes.


Bioorg Med Chem Lett 7: 2959-2962 (1997)


Article DOI: 10.1016/S0960-894X(97)10118-4
BindingDB Entry DOI: 10.7270/Q2W66KRX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50178269
PNG
(CHEMBL382848 | N-((2-(2-cyclopropoxy-5-(trifluorom...)
Show SMILES CS(=O)(=O)NCC1CC2(NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31F4N3O4S/c1-38(34,35)32-15-17-13-25(18-2-4-19(27)5-3-18)24(11-9-22(17)33-25)31-14-16-12-21(37-26(28,29)30)8-10-23(16)36-20-6-7-20/h2-5,8,10,12,17,20,22,24,31-33H,6-7,9,11,13-15H2,1H3
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106711
PNG
(5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3...)
Show SMILES C[C@@H](OC1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20?/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1


J Med Chem 44: 4296-9 (2001)


Article DOI: 10.1021/jm0109558
BindingDB Entry DOI: 10.7270/Q2PN96BR
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50118664
PNG
(5-{3-[2-Methoxy-5-(5-trifluoromethyl-tetrazol-1-yl...)
Show SMILES COc1ccc(cc1[C@H]1COC2(C1)CCCN(Cc1n[nH]c(=O)[nH]1)C2c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C26H27F3N8O3/c1-39-20-9-8-18(37-23(26(27,28)29)32-34-35-37)12-19(20)17-13-25(40-15-17)10-5-11-36(14-21-30-24(38)33-31-21)22(25)16-6-3-2-4-7-16/h2-4,6-9,12,17,22H,5,10-11,13-15H2,1H3,(H2,30,31,33,38)/t17-,22?,25?/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells


Bioorg Med Chem Lett 12: 2719-22 (2002)


Article DOI: 10.1016/s0960-894x(02)00509-7
BindingDB Entry DOI: 10.7270/Q2C828NC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50178270
PNG
(CHEMBL382803 | N-(2-cyclopropoxy-5-(trifluorometho...)
Show SMILES FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(N3)c2ccccc2)c1
Show InChI InChI=1S/C24H27F3N2O2/c25-24(26,27)31-20-9-10-21(30-19-7-8-19)16(14-20)15-28-22-11-6-18-12-13-23(22,29-18)17-4-2-1-3-5-17/h1-5,9-10,14,18-19,22,28-29H,6-8,11-13,15H2
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n/an/a 0.100n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 811-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.026
BindingDB Entry DOI: 10.7270/Q2JW8DGT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50117523
PNG
(5-{(5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5...)
Show SMILES COc1ccc(cc1[C@H]1COCC2(C1)OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c1ccc(F)cc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C26H26F4N8O4/c1-40-20-7-6-18(38-23(26(28,29)30)33-35-36-38)10-19(20)16-11-25(14-41-13-16)22(15-2-4-17(27)5-3-15)37(8-9-42-25)12-21-31-24(39)34-32-21/h2-7,10,16,22H,8-9,11-14H2,1H3,(H2,31,32,34,39)/t16-,22+,25?/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells


Bioorg Med Chem Lett 12: 2515-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00506-1
BindingDB Entry DOI: 10.7270/Q27P8XQ9
More data for this
Ligand-Target Pair
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