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Compile Data Set for Download or QSAR

Found 538 hits with Last Name = 'elliott' and Initial = 'm'   
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
GRIA3


(RAT)
BDBM50096326
PNG
(6-{(E)-2-[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-d...)
Show SMILES Fc1ccc2nc(\C=C\c3cccc(n3)C#N)n(-c3ccccc3Cl)c(=O)c2c1 |(1.2,-4.46,;2.55,-5.21,;2.55,-6.75,;3.88,-7.52,;5.21,-6.75,;6.56,-7.52,;7.91,-6.73,;9.25,-7.5,;9.25,-9.04,;10.6,-9.81,;10.6,-11.35,;11.93,-12.12,;13.26,-11.35,;13.26,-9.78,;11.92,-9.04,;14.58,-8.99,;15.91,-8.22,;7.91,-5.18,;9.25,-4.41,;9.22,-2.88,;10.53,-2.1,;11.88,-2.85,;11.91,-4.39,;10.57,-5.18,;10.57,-6.72,;6.56,-4.41,;6.54,-2.87,;5.21,-5.19,;3.88,-4.42,)|
Show InChI InChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM50096327
PNG
((R)-3-(2-Chloro-phenyl)-2-[(E)-2-(6-diethylaminome...)
Show SMILES CCN(CC)Cc1cccc(\C=C\c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 |(13.07,-4.53,;11.73,-3.76,;10.41,-4.56,;10.42,-6.09,;9.1,-6.86,;9.06,-3.81,;7.73,-4.59,;7.75,-6.13,;6.41,-6.9,;5.09,-6.14,;5.09,-4.6,;3.74,-3.86,;3.74,-2.32,;2.4,-1.55,;1.06,-2.32,;-.3,-1.55,;-1.63,-2.32,;-2.95,-1.55,;-2.95,-.01,;-4.31,.76,;-1.63,.76,;-.3,-.01,;1.05,.81,;1.03,2.35,;2.4,.04,;3.72,.81,;3.72,2.32,;5.04,3.12,;6.37,2.35,;6.37,.81,;5.07,.04,;5.06,-1.52,;6.4,-3.82,)|
Show InChI InChI=1S/C26H24ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-16H,3-4,17H2,1-2H3/b15-13+
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25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
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 |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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50n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM85710
PNG
(CP-471236)
Show SMILES CC1NC(CS1)\C=C\c1nc2ccccc2c(=O)n1-c1cccnc1C |(16.26,-2.66,;14.78,-3.06,;13.53,-2.16,;12.28,-3.06,;12.76,-4.52,;14.3,-4.52,;11.08,-2.44,;11.08,-.9,;9.75,-.13,;8.41,-.9,;7.08,-.13,;5.75,-.9,;4.41,-.13,;4.41,1.41,;5.75,2.18,;7.08,1.41,;8.41,2.18,;8.41,3.72,;9.75,1.41,;11.08,2.18,;12.42,1.41,;13.75,2.18,;13.75,3.72,;12.42,4.49,;11.08,3.72,;9.75,4.49,)|
Show InChI InChI=1S/C20H20N4OS/c1-13-18(8-5-11-21-13)24-19(10-9-15-12-26-14(2)22-15)23-17-7-4-3-6-16(17)20(24)25/h3-11,14-15,22H,12H2,1-2H3/b10-9+
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57n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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60n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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80n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194574
PNG
(CHEMBL385738 | N'-[3-(2-dimethylamino-ethoxy)-2-ph...)
Show SMILES COC(=O)N(NC(=O)c1c(OCCN(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28N4O4/c1-31(2)18-19-36-26-24(27(33)30-32(28(34)35-3)21-14-8-5-9-15-21)22-16-10-11-17-23(22)29-25(26)20-12-6-4-7-13-20/h4-17H,18-19H2,1-3H3,(H,30,33)
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89n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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110n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM11319
PNG
((5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)ace...)
Show SMILES OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
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170 -38.2 390n/an/an/an/a7.522



University of Padova



Assay Description
In vitro kinase assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [gam...


Biochem J 374: 639-46 (2003)


Article DOI: 10.1042/BJ20030674
BindingDB Entry DOI: 10.7270/Q2BV7DTQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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190n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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230n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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250n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |(9.01,-.09,;7.68,-.86,;6.34,-.09,;5.01,-.86,;6.34,1.45,;5.01,2.22,;4.02,3.4,;2.5,3.13,;1.98,1.69,;2.97,.51,;4.48,.77,;.46,1.42,;-.53,2.6,;-2.05,2.33,;-2.57,.88,;-3.91,1.65,;-3.56,-.3,;-5.08,-.03,;-6.07,-1.21,;-7.59,-.94,;-8.11,.51,;-7.12,1.69,;-5.61,1.42,;-1.58,-.3,;-.07,-.03,;6,3.4,;5.47,4.85,;6.46,6.03,;7.98,5.76,;8.51,4.31,;7.52,3.13,;7.68,-2.4,;6.34,-3.17,;6.34,-4.71,;7.68,-5.48,;9.01,-4.71,;9.01,-3.17,;10.34,-5.48,;11.68,-6.25,;9.57,-6.81,;11.11,-4.15,;5.01,-5.48,;3.68,-6.25,;5.78,-6.81,;4.24,-4.15,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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300n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194554
PNG
(CHEMBL374438 | N'-[3-(4-methyl-piperazin-1-ylmethy...)
Show SMILES COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H31N5O3/c1-33-17-19-34(20-18-33)21-25-27(29(36)32-35(30(37)38-2)23-13-7-4-8-14-23)24-15-9-10-16-26(24)31-28(25)22-11-5-3-6-12-22/h3-16H,17-21H2,1-2H3,(H,32,36)
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320n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
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 |wU:20.21,wD:23.28,(6.45,-8.51,;5.13,-9.29,;4.34,-7.96,;5.91,-10.61,;3.8,-10.07,;2.46,-9.32,;1.15,-10.11,;1.15,-11.64,;2.49,-12.4,;3.82,-11.62,;2.5,-13.94,;2.49,-15.48,;4.04,-13.94,;.96,-13.95,;-.36,-9.8,;-1,-8.4,;-2.53,-8.57,;-2.84,-10.08,;-1.5,-10.84,;-1.33,-12.37,;-4.16,-10.86,;-2.83,-11.64,;-2.83,-13.18,;-4.16,-13.94,;-5.49,-13.18,;-5.49,-11.64,;-4.16,-15.48,;-5.5,-16.25,;-5.5,-17.78,;-4.18,-18.55,;-5.51,-19.32,;-5.2,-20.82,;-3.67,-20.99,;-3.04,-19.59,;-2.83,-17.79,;-2.83,-16.24,;-5.51,-10.09,;-5.51,-8.54,;-6.85,-7.77,;-8.19,-8.55,;-8.18,-10.1,;-6.84,-10.87,)|
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
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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330n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
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 |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)|
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
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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380n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM11323
PNG
(4,5,6,7-tetrabromo-1H-1,2,3-benzotriazole | 4,5,6,...)
Show SMILES Brc1c(Br)c(Br)c2[nH]nnc2c1Br
Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
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400 -36.2 500n/an/an/an/a7.522



University of Padova



Assay Description
In vitro kinase assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [gam...


Biochem J 374: 639-46 (2003)


Article DOI: 10.1042/BJ20030674
BindingDB Entry DOI: 10.7270/Q2BV7DTQ
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 |(.69,-6.53,;-.59,-5.67,;-.48,-4.14,;-1.76,-3.28,;.9,-3.46,;1.01,-1.93,;1.63,-.52,;.73,.73,;-.8,.57,;-1.43,-.84,;-.52,-2.09,;-1.71,1.81,;-1.08,3.22,;-1.99,4.46,;-3.52,4.3,;-4.14,2.9,;-3.24,1.65,;-4.42,5.55,;-5.96,5.55,;-6.44,7.01,;-5.19,7.92,;-5.19,9.46,;-3.95,7.01,;2.5,-2.3,;3.57,-1.19,;5.07,-1.56,;5.49,-3.04,;4.42,-4.15,;2.93,-3.78,;-1.98,-6.35,;-3.25,-5.49,;-4.64,-6.16,;-4.74,-7.7,;-3.47,-8.56,;-2.08,-7.88,;-3.57,-10.1,;-3.68,-11.63,;-5.11,-9.99,;-2.04,-10.2,;-5.91,-5.3,;-7.19,-4.44,;-5.05,-4.02,;-6.77,-6.58,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
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 |wU:5.4,8.11,wD:5.19,(8.53,-.29,;7.2,-1.06,;5.87,-.29,;4.53,-1.06,;5.87,1.25,;4.53,2.02,;3.54,3.2,;2.03,2.93,;1.5,1.49,;2.49,.31,;4,.57,;-.02,1.22,;-.54,-.23,;-2.06,-.5,;-3.05,.68,;-4.57,.42,;-2.52,2.13,;-1.01,2.4,;5.52,3.2,;7.04,2.93,;8.03,4.11,;7.5,5.56,;5.98,5.83,;4.99,4.65,;7.2,-2.6,;8.53,-3.37,;8.53,-4.91,;7.2,-5.68,;5.87,-4.91,;5.87,-3.37,;4.53,-5.68,;3.2,-6.45,;5.3,-7.01,;3.76,-4.35,;9.87,-5.68,;11.2,-6.45,;10.64,-4.35,;9.1,-7.01,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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470n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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470n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
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 |(2.74,-.08,;1.53,-1.03,;.1,-.45,;-1.12,-1.4,;-.12,1.07,;-1.54,1.65,;-2.69,2.68,;-4.15,2.21,;-4.47,.7,;-3.33,-.33,;-1.86,.14,;-5.94,.22,;-6.26,-1.28,;-7.72,-1.76,;-8.87,-.73,;-8.55,.78,;-7.08,1.25,;-10.33,-1.2,;-10.81,-2.67,;-12.35,-2.67,;-12.82,-1.2,;-11.58,-.3,;-11.58,1.24,;-.73,2.96,;-1.45,4.32,;-.64,5.62,;.9,5.57,;1.63,4.21,;.81,2.9,;1.74,-2.55,;.53,-3.5,;.74,-5.03,;2.17,-5.6,;3.38,-4.66,;3.17,-3.13,;4.81,-5.23,;6.24,-5.81,;4.23,-6.66,;5.39,-3.8,;-.47,-5.97,;-1.69,-6.92,;-1.42,-4.76,;.48,-7.19,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194557
PNG
(CHEMBL221238 | N-phenyl-N'-{2-phenyl-3-[4-(tetrahy...)
Show SMILES COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C2CCSCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H37N5O3S/c1-42-34(41)39(27-12-6-3-7-13-27)36-33(40)31-28-14-8-9-15-30(28)35-32(25-10-4-2-5-11-25)29(31)24-37-18-20-38(21-19-37)26-16-22-43-23-17-26/h2-15,26H,16-24H2,1H3,(H,36,40)
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510n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194563
PNG
(CHEMBL222072 | N-phenyl-N'-(2-phenyl-3-piperidin-4...)
Show SMILES COC(=O)N(NC(=O)c1c(CC2CCNCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H30N4O3/c1-37-30(36)34(23-12-6-3-7-13-23)33-29(35)27-24-14-8-9-15-26(24)32-28(22-10-4-2-5-11-22)25(27)20-21-16-18-31-19-17-21/h2-15,21,31H,16-20H2,1H3,(H,33,35)
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520n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194564
PNG
(CHEMBL374307 | N'-[3-(4-benzyl-piperazin-1-ylmethy...)
Show SMILES COC(=O)N(NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H35N5O3/c1-44-36(43)41(29-17-9-4-10-18-29)38-35(42)33-30-19-11-12-20-32(30)37-34(28-15-7-3-8-16-28)31(33)26-40-23-21-39(22-24-40)25-27-13-5-2-6-14-27/h2-20H,21-26H2,1H3,(H,38,42)
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530n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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590n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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670n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
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 |(6.52,-1.72,;5.07,-2.25,;3.89,-1.26,;2.44,-1.78,;4.16,.26,;2.98,1.25,;2.21,2.58,;.67,2.58,;-.1,1.25,;.67,-.08,;2.21,-.08,;-1.64,1.25,;-2.41,2.58,;-3.95,2.58,;-4.72,1.25,;-5.63,2.5,;-7.09,2.02,;-7.09,.48,;-5.63,0,;-3.95,-.08,;-2.41,-.08,;4.16,2.24,;3.89,3.76,;5.07,4.75,;6.52,4.22,;6.79,2.7,;5.61,1.71,;4.8,-3.76,;5.98,-4.75,;5.72,-6.27,;4.27,-6.8,;3.09,-5.81,;3.36,-4.29,;1.64,-6.33,;.19,-6.86,;2.17,-7.78,;1.11,-4.89,;6.9,-7.26,;8.08,-8.25,;7.89,-6.08,;5.91,-8.44,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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730n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
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 |wU:5.4,(-.27,.88,;.5,-.45,;-.26,-1.78,;.36,-3.2,;-1.81,-1.43,;-3.15,-2.89,;-1.82,-3.67,;-1.82,-5.21,;-3.15,-5.97,;-4.47,-5.21,;-4.47,-3.67,;-3.15,-7.51,;-4.5,-8.27,;-4.5,-9.81,;-3.17,-10.58,;-4.41,-11.49,;-3.94,-12.95,;-2.4,-12.95,;-1.93,-11.49,;-1.84,-9.81,;-1.82,-8.27,;-4.01,-1.57,;-3.29,-.17,;-4.15,1.14,;-5.73,1.07,;-6.44,-.36,;-5.57,-1.66,;2.04,-.47,;3.37,.32,;4.7,-.45,;4.7,-2.01,;3.37,-2.78,;2.04,-2.01,;3.37,-4.32,;2.04,-5.09,;4.7,-5.09,;1.87,-3.92,;6.03,.32,;7.37,-.44,;6.03,1.86,;6.44,-1.17,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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740 -34.6n/an/an/an/an/a7.522



University of Padova



Assay Description
In vitro kinase assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [gam...


Biochem J 374: 639-46 (2003)


Article DOI: 10.1042/BJ20030674
BindingDB Entry DOI: 10.7270/Q2BV7DTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |wU:5.4,wD:8.11,(-1.44,6.48,;-1.42,4.94,;-2.75,4.16,;-2.74,2.62,;-4.09,4.92,;-5.41,4.15,;-4.09,3.37,;-4.09,1.83,;-5.41,1.07,;-6.74,1.83,;-6.74,3.37,;-5.41,-.47,;-6.75,-1.24,;-6.75,-2.78,;-5.43,-3.55,;-6.77,-4.31,;-6.45,-5.82,;-4.92,-5.99,;-4.29,-4.59,;-4.09,-2.79,;-4.08,-1.24,;-6.76,4.92,;-6.76,6.47,;-8.1,7.24,;-9.44,6.46,;-9.43,4.9,;-8.09,4.14,;-.08,4.18,;1.23,4.97,;2.57,4.22,;2.59,2.67,;1.26,1.89,;-.08,2.65,;1.27,.35,;1.26,-1.18,;2.81,.35,;-.27,.34,;3.9,5,;5.22,5.79,;3.11,6.33,;4.68,3.68,)|
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 |wU:21.22,wD:24.29,(25.64,-8.51,;24.32,-9.29,;23.54,-7.97,;25.11,-10.61,;23,-10.08,;21.66,-9.32,;20.34,-10.11,;20.35,-11.65,;21.68,-12.4,;23.01,-11.62,;21.7,-13.94,;21.68,-15.48,;23.24,-13.94,;20.16,-13.95,;18.99,-9.37,;18.99,-7.83,;17.66,-7.05,;16.33,-7.83,;16.33,-9.37,;17.66,-10.13,;17.68,-11.67,;15.01,-10.15,;16.34,-10.93,;16.34,-12.47,;15.01,-13.23,;13.68,-12.47,;13.68,-10.93,;15.01,-14.77,;13.67,-15.54,;13.67,-17.07,;15,-17.85,;13.66,-18.61,;13.97,-20.12,;15.5,-20.29,;16.13,-18.88,;16.34,-17.08,;16.34,-15.54,;13.67,-9.38,;13.67,-7.83,;12.32,-7.06,;10.98,-7.84,;10.99,-9.4,;12.34,-10.16,)|
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))
BDBM50194568
PNG
(CHEMBL221299 | N-phenyl-N'-(2-phenyl-3-piperazin-1...)
Show SMILES COC(=O)N(NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H29N5O3/c1-37-29(36)34(22-12-6-3-7-13-22)32-28(35)26-23-14-8-9-15-25(23)31-27(21-10-4-2-5-11-21)24(26)20-33-18-16-30-17-19-33/h2-15,30H,16-20H2,1H3,(H,32,35)
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840n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
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 |wU:7.7,wD:10.14,(-.05,5.3,;-1.13,4.2,;-1.77,5.6,;-3.3,5.43,;-3.61,3.92,;-2.27,3.16,;-2.1,1.63,;-4.93,3.14,;-3.6,2.36,;-3.6,.82,;-4.93,.06,;-6.26,.82,;-6.26,2.36,;-4.93,-1.48,;-6.27,-2.25,;-6.27,-3.78,;-4.95,-4.55,;-6.28,-5.32,;-5.97,-6.82,;-4.44,-6.99,;-3.81,-5.59,;-3.6,-3.79,;-3.6,-2.24,;-6.28,3.91,;-6.28,5.46,;-7.62,6.23,;-8.96,5.45,;-8.95,3.9,;-7.61,3.13,;.38,3.89,;1.69,4.68,;3.03,3.93,;3.05,2.38,;1.72,1.6,;.38,2.36,;1.73,.06,;1.72,-1.48,;3.27,.06,;.19,.05,;4.36,4.71,;5.68,5.49,;3.57,6.04,;5.14,3.39,)|
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))
BDBM50194566
PNG
(CHEMBL218639 | N'-[3-(4-isopropyl-piperazin-1-ylme...)
Show SMILES COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H35N5O3/c1-23(2)36-20-18-35(19-21-36)22-27-29(31(38)34-37(32(39)40-3)25-14-8-5-9-15-25)26-16-10-11-17-28(26)33-30(27)24-12-6-4-7-13-24/h4-17,23H,18-22H2,1-3H3,(H,34,38)
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880n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells


Bioorg Med Chem Lett 16: 5752-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.085
BindingDB Entry DOI: 10.7270/Q2TD9X0S
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 |wU:8.8,wD:11.15,(-3.15,-27.7,;-2.75,-29.19,;-3.83,-30.29,;-4.47,-28.88,;-6,-29.06,;-6.31,-30.57,;-4.97,-31.33,;-4.8,-32.86,;-7.63,-31.34,;-6.3,-32.12,;-6.3,-33.66,;-7.63,-34.42,;-8.96,-33.66,;-8.96,-32.12,;-7.63,-35.96,;-8.97,-36.73,;-8.97,-38.27,;-7.65,-39.04,;-8.98,-39.8,;-8.67,-41.31,;-7.14,-41.48,;-6.51,-40.08,;-6.3,-38.28,;-6.3,-36.73,;-8.98,-30.57,;-8.98,-29.02,;-10.32,-28.25,;-11.67,-29.03,;-11.65,-30.59,;-10.31,-31.35,;-2.32,-30.6,;-1.01,-29.81,;.33,-30.56,;.35,-32.11,;-.98,-32.89,;-2.32,-32.13,;-.97,-34.43,;-.98,-35.96,;.57,-34.43,;-2.51,-34.44,;1.66,-29.78,;2.98,-28.99,;.87,-28.45,;2.45,-31.1,)|
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 |(4.22,-3.85,;2.78,-4.38,;1.6,-3.39,;.15,-3.91,;1.86,-1.87,;.69,-.88,;-.08,.45,;-1.62,.45,;-2.39,-.88,;-1.62,-2.21,;-.08,-2.21,;-3.93,-.88,;-4.7,.45,;-6.24,.45,;-7.01,-.88,;-7.92,-2.13,;-9.38,-1.65,;-9.38,-.11,;-9.7,1.4,;-10.92,-.27,;-7.92,.37,;-6.24,-2.21,;-4.7,-2.21,;1.86,.11,;1.6,1.63,;2.78,2.62,;4.22,2.09,;4.49,.57,;3.31,-.42,;2.51,-5.89,;1.06,-6.42,;.8,-7.94,;1.97,-8.93,;3.42,-8.4,;3.69,-6.88,;4.6,-9.39,;5.78,-10.38,;3.61,-10.57,;5.59,-8.21,;-.65,-8.46,;-2.1,-8.99,;-.13,-9.91,;-1.18,-7.02,)|
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)


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 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)|
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 |wU:5.4,wD:8.11,(12.6,.72,;13.37,-.62,;12.62,-1.95,;13.24,-3.34,;11.08,-1.59,;9.74,-3.03,;11.05,-3.81,;11.05,-5.35,;9.74,-6.1,;8.42,-5.35,;8.42,-3.81,;9.74,-7.63,;8.4,-8.38,;8.4,-9.92,;9.73,-10.68,;11.05,-9.93,;11.05,-8.38,;10.84,-11.42,;10.79,-12.76,;8.47,-12.65,;8.54,-11.31,;8.89,-1.72,;9.6,-.34,;8.73,.98,;7.18,.89,;6.46,-.52,;7.33,-1.81,;14.9,-.62,;16.21,.16,;17.55,-.62,;17.55,-2.16,;16.21,-2.92,;14.9,-2.16,;16.21,-4.46,;14.9,-5.21,;17.55,-5.21,;16.63,-5.93,;18.88,.16,;20.2,-.59,;18.86,1.69,;19.26,-1.32,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
Casein kinase I delta


(Rattus norvegicus (rat))
BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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PubMed
1.06E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
BindingDB Entry DOI: 10.7270/Q2KH0KV9
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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Article
PubMed
1.18E+3 -33.5n/an/an/an/an/a7.522



University of Padova



Assay Description
In vitro kinase assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [gam...


Biochem J 374: 639-46 (2003)


Article DOI: 10.1042/BJ20030674
BindingDB Entry DOI: 10.7270/Q2BV7DTQ
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 |wU:5.4,8.11,wD:5.18,(8.42,-1.56,;7.08,-2.33,;5.75,-1.56,;4.41,-2.33,;5.75,-.02,;4.41,.75,;3.42,1.93,;1.91,1.66,;1.38,.21,;2.37,-.97,;3.89,-.7,;-.13,-.05,;-.66,-1.5,;-2.18,-1.77,;-3.17,-.59,;-2.64,.86,;-1.12,1.13,;5.4,1.93,;4.88,3.37,;5.87,4.55,;7.38,4.29,;7.91,2.84,;6.92,1.66,;7.08,-3.87,;5.75,-4.64,;5.75,-6.18,;7.08,-6.95,;8.42,-6.18,;8.42,-4.64,;9.75,-6.95,;11.08,-7.72,;8.98,-8.29,;10.52,-5.62,;4.41,-6.95,;3.08,-7.72,;5.18,-8.29,;3.64,-5.62,)|
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)


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 |wU:12.16,wD:9.9,(8.38,-12.86,;9.72,-12.1,;11.05,-12.88,;9.73,-10.56,;11.05,-9.81,;11.05,-8.26,;9.74,-7.51,;8.4,-8.26,;8.4,-9.8,;9.74,-5.98,;11.05,-5.23,;11.05,-3.69,;9.74,-2.92,;8.42,-3.69,;8.42,-5.23,;11.08,-1.48,;12.62,-1.83,;13.24,-3.22,;13.37,-.5,;12.6,.84,;14.9,-.5,;16.21,.27,;17.55,-.5,;17.55,-2.04,;16.21,-2.8,;14.9,-2.04,;16.21,-4.35,;14.9,-5.11,;17.55,-5.11,;14.74,-3.95,;18.88,.27,;20.2,-.48,;18.86,1.81,;19.26,-1.2,;8.89,-1.6,;9.6,-.22,;8.73,1.09,;7.18,1.01,;6.46,-.41,;7.33,-1.7,)|
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)


BindingDB Entry DOI: 10.7270/Q2P55MV3
More data for this
Ligand-Target Pair
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