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Compile Data Set for Download or QSAR

Found 463 hits with Last Name = 'laliberté' and Initial = 's'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340424
PNG
((1S,2S)-pivaloyloxymethyl 2-((3-(((3R,4S)-N-cyclop...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)OCOC(=O)C(C)(C)C)c1 |r|
Show InChI InChI=1S/C46H58Cl2N2O9/c1-29-19-40(47)42(41(48)20-29)56-18-17-55-35-12-8-32(9-13-35)37-14-15-49-25-39(37)43(51)50(34-10-11-34)26-31-21-30(7-6-16-54-5)22-36(23-31)57-27-33-24-38(33)44(52)58-28-59-45(53)46(2,3)4/h8-9,12-13,19-23,33-34,37-39,49H,6-7,10-11,14-18,24-28H2,1-5H3/t33-,37-,38+,39+/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340406
PNG
((3R,4S)-N-(3-((1-(cyanomethyl)cyclopropyl)methoxy)...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(CC#N)CC2)c1 |r|
Show InChI InChI=1S/C41H49Cl2N3O5/c1-28-20-37(42)39(38(43)21-28)50-19-18-49-33-9-5-31(6-10-33)35-11-16-45-25-36(35)40(47)46(32-7-8-32)26-30-22-29(4-3-17-48-2)23-34(24-30)51-27-41(12-13-41)14-15-44/h5-6,9-10,20-24,32,35-36,45H,3-4,7-8,11-14,16-19,25-27H2,1-2H3/t35-,36+/m1/s1
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60n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340412
PNG
((1S,2S)-ethyl 2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(...)
Show SMILES CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C42H52Cl2N2O7/c1-4-50-42(48)36-23-31(36)26-53-34-21-28(6-5-15-49-3)20-29(22-34)25-46(32-9-10-32)41(47)37-24-45-14-13-35(37)30-7-11-33(12-8-30)51-16-17-52-40-38(43)18-27(2)19-39(40)44/h7-8,11-12,18-22,31-32,35-37,45H,4-6,9-10,13-17,23-26H2,1-3H3/t31-,35-,36+,37+/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340409
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCCNS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C39H51Cl2N3O7S/c1-27-20-36(40)38(37(41)21-27)51-19-18-50-32-11-7-30(8-12-32)34-13-15-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-4-16-48-2)23-33(24-29)49-17-5-14-43-52(3,46)47/h7-8,11-12,20-24,31,34-35,42-43H,4-6,9-10,13-19,25-26H2,1-3H3/t34-,35+/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340411
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
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130n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340410
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C41H54Cl2N4O6/c1-4-45-41(49)46-15-6-18-51-34-24-29(7-5-17-50-3)23-30(25-34)27-47(32-10-11-32)40(48)36-26-44-16-14-35(36)31-8-12-33(13-9-31)52-19-20-53-39-37(42)21-28(2)22-38(39)43/h8-9,12-13,21-25,32,35-36,44H,4-7,10-11,14-20,26-27H2,1-3H3,(H2,45,46,49)/t35-,36+/m1/s1
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150n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340408
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCN(C)C)c1 |r|
Show InChI InChI=1S/C39H51Cl2N3O5/c1-27-20-36(40)38(37(41)21-27)49-19-18-48-32-11-7-30(8-12-32)34-13-14-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-5-16-46-4)23-33(24-29)47-17-15-43(2)3/h7-8,11-12,20-24,31,34-35,42H,5-6,9-10,13-19,25-26H2,1-4H3/t34-,35+/m1/s1
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180n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340423
PNG
((1S,2S)-2-(dimethylamino)-2-oxoethyl 2-((3-(((3R,4...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)OCC(=O)N(C)C)c1 |r|
Show InChI InChI=1S/C44H55Cl2N3O8/c1-28-18-39(45)42(40(46)19-28)55-17-16-54-34-11-7-31(8-12-34)36-13-14-47-24-38(36)43(51)49(33-9-10-33)25-30-20-29(6-5-15-53-4)21-35(22-30)56-26-32-23-37(32)44(52)57-27-41(50)48(2)3/h7-8,11-12,18-22,32-33,36-38,47H,5-6,9-10,13-17,23-27H2,1-4H3/t32-,36-,37+,38+/m1/s1
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200n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340417
PNG
(5-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCCC(C)(C)C(O)=O)c1 |r|
Show InChI InChI=1S/C42H54Cl2N2O7/c1-28-21-37(43)39(38(44)22-28)53-20-19-52-33-12-8-31(9-13-33)35-14-16-45-26-36(35)40(47)46(32-10-11-32)27-30-23-29(7-5-17-50-4)24-34(25-30)51-18-6-15-42(2,3)41(48)49/h8-9,12-13,21-25,32,35-36,45H,5-7,10-11,14-20,26-27H2,1-4H3,(H,48,49)/t35-,36+/m1/s1
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200n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340416
PNG
(4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCC(C)(C)C(O)=O)c1 |r|
Show InChI InChI=1S/C41H52Cl2N2O7/c1-27-20-36(42)38(37(43)21-27)52-19-18-51-32-11-7-30(8-12-32)34-13-15-44-25-35(34)39(46)45(31-9-10-31)26-29-22-28(6-5-16-49-4)23-33(24-29)50-17-14-41(2,3)40(47)48/h7-8,11-12,20-24,31,34-35,44H,5-6,9-10,13-19,25-26H2,1-4H3,(H,47,48)/t34-,35+/m1/s1
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400n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340418
PNG
(4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES CCC(CC)(CCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1)C(O)=O |r|
Show InChI InChI=1S/C43H56Cl2N2O7/c1-5-43(6-2,42(49)50)16-19-52-35-25-30(8-7-18-51-4)24-31(26-35)28-47(33-11-12-33)41(48)37-27-46-17-15-36(37)32-9-13-34(14-10-32)53-20-21-54-40-38(44)22-29(3)23-39(40)45/h9-10,13-14,22-26,33,36-37,46H,5-8,11-12,15-21,27-28H2,1-4H3,(H,49,50)/t36-,37+/m1/s1
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400n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340419
PNG
(1-(2-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichl...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCC2(CCCC2)C(O)=O)c1 |r|
Show InChI InChI=1S/C43H54Cl2N2O7/c1-29-22-38(44)40(39(45)23-29)54-21-20-53-34-11-7-32(8-12-34)36-13-17-46-27-37(36)41(48)47(33-9-10-33)28-31-24-30(6-5-18-51-2)25-35(26-31)52-19-16-43(42(49)50)14-3-4-15-43/h7-8,11-12,22-26,33,36-37,46H,3-6,9-10,13-21,27-28H2,1-2H3,(H,49,50)/t36-,37+/m1/s1
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500n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340421
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C41H51Cl2N3O8S/c1-26-17-37(42)39(38(43)18-26)53-16-15-52-32-10-6-29(7-11-32)34-12-13-44-23-36(34)41(48)46(31-8-9-31)24-28-19-27(5-4-14-51-2)20-33(21-28)54-25-30-22-35(30)40(47)45-55(3,49)50/h6-7,10-11,17-21,30-31,34-36,44H,4-5,8-9,12-16,22-25H2,1-3H3,(H,45,47)/t30-,34-,35+,36+/m1/s1
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500n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340422
PNG
((3R,4S)-N-(3-((1-((2H-tetrazol-5-yl)methyl)cyclopr...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(Cc3nnn[nH]3)CC2)c1 |r|
Show InChI InChI=1S/C41H50Cl2N6O5/c1-27-18-36(42)39(37(43)19-27)53-17-16-52-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(50)49(31-7-8-31)25-29-20-28(4-3-15-51-2)21-33(22-29)54-26-41(12-13-41)23-38-45-47-48-46-38/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,45,46,47,48)/t34-,35+/m1/s1
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500n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340415
PNG
(3-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC(C)(C)C(O)=O)c1 |r|
Show InChI InChI=1S/C40H50Cl2N2O7/c1-26-18-35(41)37(36(42)19-26)50-17-16-49-31-11-7-29(8-12-31)33-13-14-43-23-34(33)38(45)44(30-9-10-30)24-28-20-27(6-5-15-48-4)21-32(22-28)51-25-40(2,3)39(46)47/h7-8,11-12,18-22,30,33-34,43H,5-6,9-10,13-17,23-25H2,1-4H3,(H,46,47)/t33-,34+/m1/s1
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600n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346989
PNG
(CHEMBL1796075)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(F)cc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H32F2N4O2/c1-35-14-12-21(15-29(35)38)25-11-13-34-16-26(25)31(39)37(24-9-10-24)19-22-18-36(17-20-5-7-23(32)8-6-20)28-4-2-3-27(33)30(22)28/h2-8,12,14-15,18,24-26,34H,9-11,13,16-17,19H2,1H3/t25-,26+/m1/s1
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750n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340407
PNG
((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C38H48Cl2N2O6/c1-26-19-35(39)37(36(40)20-26)48-18-17-46-31-10-6-29(7-11-31)33-12-13-41-24-34(33)38(43)42(30-8-9-30)25-28-21-27(5-4-14-44-2)22-32(23-28)47-16-15-45-3/h6-7,10-11,19-23,30,33-34,41H,4-5,8-9,12-18,24-25H2,1-3H3/t33-,34+/m1/s1
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800n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346987
PNG
(CHEMBL1796073)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H33FN4O2/c1-34-15-13-22(16-29(34)37)25-12-14-33-17-26(25)31(38)36(24-10-11-24)20-23-19-35(18-21-6-3-2-4-7-21)28-9-5-8-27(32)30(23)28/h2-9,13,15-16,19,24-26,33H,10-12,14,17-18,20H2,1H3/t25-,26+/m1/s1
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950n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340414
PNG
(2-(1-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dich...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC2(CC(O)=O)CC2)c1 |r|
Show InChI InChI=1S/C41H50Cl2N2O7/c1-27-18-36(42)39(37(43)19-27)51-17-16-50-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(48)45(31-7-8-31)25-29-20-28(4-3-15-49-2)21-33(22-29)52-26-41(12-13-41)23-38(46)47/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,46,47)/t34-,35+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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1.07E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346988
PNG
(CHEMBL1796074)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H32F2N4O2/c1-35-13-11-21(15-29(35)38)25-10-12-34-16-26(25)31(39)37(24-8-9-24)19-22-18-36(17-20-4-2-5-23(32)14-20)28-7-3-6-27(33)30(22)28/h2-7,11,13-15,18,24-26,34H,8-10,12,16-17,19H2,1H3/t25-,26+/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347011
PNG
(CHEMBL1796064)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)cc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C32H39N3O3/c1-34-15-13-26(20-31(34)36)29-12-14-33-21-30(29)32(37)35(28-10-11-28)22-24-17-23(7-6-16-38-2)18-27(19-24)25-8-4-3-5-9-25/h3-5,8-9,13,15,17-20,28-30,33H,6-7,10-12,14,16,21-22H2,1-2H3/t29-,30+/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359178
PNG
(CHEMBL1923115)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cc(Cl)ccc3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-15-1-4-19(25)13(7-15)11-29(16-2-3-16)22(30)18-10-28-6-5-23(18)17-9-21(27)20(26)8-14(17)12-31-23/h1,4,7-9,16,18,28H,2-3,5-6,10-12H2/t18-,23+/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340420
PNG
((S)-4-(3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dich...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC[C@](C)(OC)C(O)=O)c1 |r|
Show InChI InChI=1S/C41H52Cl2N2O8/c1-27-20-36(42)38(37(43)21-27)53-19-18-52-32-11-7-30(8-12-32)34-13-15-44-25-35(34)39(46)45(31-9-10-31)26-29-22-28(6-5-16-49-3)23-33(24-29)51-17-14-41(2,50-4)40(47)48/h7-8,11-12,20-24,31,34-35,44H,5-6,9-10,13-19,25-26H2,1-4H3,(H,47,48)/t34-,35+,41+/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50340425
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CN(CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C(=O)OCc2oc(=O)oc2C)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C46H52Cl2N2O12/c1-27-17-39(47)42(40(48)18-27)58-16-15-57-34-10-6-31(7-11-34)36-12-13-49(45(54)60-26-41-28(2)61-46(55)62-41)24-38(36)43(51)50(33-8-9-33)23-30-19-29(5-4-14-56-3)20-35(21-30)59-25-32-22-37(32)44(52)53/h6-7,10-11,17-21,32-33,36-38H,4-5,8-9,12-16,22-26H2,1-3H3,(H,52,53)/t32-,36-,37+,38+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347019
PNG
(CHEMBL1795909)
Show SMILES COCCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1 |r|
Show InChI InChI=1S/C26H33Cl2N3O3/c1-30-10-8-18(14-24(30)32)21-7-9-29-15-22(21)26(33)31(20-5-6-20)16-19-12-17(4-3-11-34-2)13-23(27)25(19)28/h8,10,12-14,20-22,29H,3-7,9,11,15-16H2,1-2H3/t21-,22+/m1/s1
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4.80E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355542
PNG
(CHEMBL1910286)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C29H40N2O5/c1-34-14-6-7-22-17-23(19-26(18-22)36-16-15-35-2)21-31(25-10-11-25)28(32)27-20-30-13-12-29(27,33)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27,30,33H,6-7,10-16,20-21H2,1-2H3/t27-,29+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347009
PNG
(CHEMBL1796062)
Show SMILES COCCCc1cc(Br)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1 |r|
Show InChI InChI=1S/C26H34BrN3O3/c1-29-10-8-20(15-25(29)31)23-7-9-28-16-24(23)26(32)30(22-5-6-22)17-19-12-18(4-3-11-33-2)13-21(27)14-19/h8,10,12-15,22-24,28H,3-7,9,11,16-17H2,1-2H3/t23-,24+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359183
PNG
(CHEMBL1923120)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc4ccccc34)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C27H26F2N2O2/c28-24-12-19-16-33-27(22(19)13-25(24)29)10-11-30-14-23(27)26(32)31(20-8-9-20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,23,30H,8-11,14-16H2/t23-,27+/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359180
PNG
(CHEMBL1923117)
Show SMILES Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347005
PNG
(CHEMBL1795907)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C33H42ClN3O5/c1-36-31-18-24(34)6-9-28(31)29(19-32(36)38)27-10-11-35-20-30(27)33(39)37(25-7-8-25)21-23-15-22(5-4-12-40-2)16-26(17-23)42-14-13-41-3/h6,9,15-19,25,27,30,35H,4-5,7-8,10-14,20-21H2,1-3H3/t27-,30+/m1/s1
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6.80E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359172
PNG
(CHEMBL1923109)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC=Cc3ccccc23)cc(OCCOC)c1 |r,c:24|
Show InChI InChI=1S/C31H40N2O5/c1-35-14-5-6-23-18-24(20-27(19-23)37-17-16-36-2)22-33(26-9-10-26)30(34)29-21-32-13-12-31(29)28-8-4-3-7-25(28)11-15-38-31/h3-4,7-8,11,15,18-20,26,29,32H,5-6,9-10,12-14,16-17,21-22H2,1-2H3/t29-,31+/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346999
PNG
(CHEMBL1795901)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C29H40N2O4/c1-33-14-6-7-22-17-23(19-26(18-22)35-16-15-34-2)21-31(25-10-11-25)29(32)28-20-30-13-12-27(28)24-8-4-3-5-9-24/h3-5,8-9,17-19,25,27-28,30H,6-7,10-16,20-21H2,1-2H3/t27-,28+/m1/s1
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7.20E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359185
PNG
(CHEMBL1923122)
Show SMILES COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]3CNCC[C@@]33OCc4cc(F)c(F)cc34)c12 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1
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7.60E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346993
PNG
(CHEMBL1795911)
Show SMILES COCCCc1cc(Cl)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1 |r|
Show InChI InChI=1S/C26H34ClN3O3/c1-29-10-8-20(15-25(29)31)23-7-9-28-16-24(23)26(32)30(22-5-6-22)17-19-12-18(4-3-11-33-2)13-21(27)14-19/h8,10,12-15,22-24,28H,3-7,9,11,16-17H2,1-2H3/t23-,24+/m1/s1
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7.60E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359194
PNG
(CHEMBL1923131)
Show SMILES COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
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7.70E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359192
PNG
(CHEMBL1923129)
Show SMILES COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C32H42ClF2N3O5S/c1-42-13-5-6-21-14-22(7-3-4-11-37-44(2,40)41)30(33)23(15-21)19-38(25-8-9-25)31(39)27-18-36-12-10-32(27)26-17-29(35)28(34)16-24(26)20-43-32/h14-17,25,27,36-37H,3-13,18-20H2,1-2H3/t27-,32+/m1/s1
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8.20E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346995
PNG
(CHEMBL1795913)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cc(CCCC#N)cc(Cl)c1Cl)C1CC1 |r|
Show InChI InChI=1S/C26H30Cl2N4O2/c1-31-11-8-18(14-24(31)33)21-7-10-30-15-22(21)26(34)32(20-5-6-20)16-19-12-17(4-2-3-9-29)13-23(27)25(19)28/h8,11-14,20-22,30H,2-7,10,15-16H2,1H3/t21-,22+/m1/s1
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8.40E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359177
PNG
(CHEMBL1923114)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3ccc(Cl)cc3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-15-2-1-13(19(25)8-15)11-29(16-3-4-16)22(30)18-10-28-6-5-23(18)17-9-21(27)20(26)7-14(17)12-31-23/h1-2,7-9,16,18,28H,3-6,10-12H2/t18-,23+/m1/s1
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9.30E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359182
PNG
(CHEMBL1923119)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-18-11-20(5-4-10-35-3)12-21(19(18)2)16-33(23-6-7-23)28(34)25-15-32-9-8-29(25)24-14-27(31)26(30)13-22(24)17-36-29/h11-14,23,25,32H,4-10,15-17H2,1-3H3/t25-,29+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359176
PNG
(CHEMBL1923113)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346994
PNG
(CHEMBL1795912)
Show SMILES COCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1 |r|
Show InChI InChI=1S/C25H31Cl2N3O3/c1-29-9-6-17(13-23(29)31)20-5-8-28-14-21(20)25(32)30(19-3-4-19)15-18-11-16(7-10-33-2)12-22(26)24(18)27/h6,9,11-13,19-21,28H,3-5,7-8,10,14-15H2,1-2H3/t20-,21+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347018
PNG
(CHEMBL1796071)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Br)cccc12 |r|
Show InChI InChI=1S/C28H35BrN4O3/c1-31-13-10-19(15-26(31)34)22-9-11-30-16-23(22)28(35)33(21-7-8-21)18-20-17-32(12-4-14-36-2)25-6-3-5-24(29)27(20)25/h3,5-6,10,13,15,17,21-23,30H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,23+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359181
PNG
(CHEMBL1923118)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(c3Cl)C(F)(F)F)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C24H22ClF5N2O2/c25-21-13(2-1-3-16(21)24(28,29)30)11-32(15-4-5-15)22(33)18-10-31-7-6-23(18)17-9-20(27)19(26)8-14(17)12-34-23/h1-3,8-9,15,18,31H,4-7,10-12H2/t18-,23+/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359191
PNG
(CHEMBL1923128)
Show SMILES CCN(CC)CCCc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1Cl |r|
Show InChI InChI=1S/C34H46ClF2N3O3/c1-4-39(5-2)14-6-9-24-16-23(8-7-15-42-3)17-25(32(24)35)21-40(27-10-11-27)33(41)29-20-38-13-12-34(29)28-19-31(37)30(36)18-26(28)22-43-34/h16-19,27,29,38H,4-15,20-22H2,1-3H3/t29-,34+/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346990
PNG
(CHEMBL1796077)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C30H32FN5O2/c1-34-13-10-21(14-28(34)37)24-9-12-33-16-25(24)30(38)36(23-7-8-23)19-22-18-35(17-20-4-3-11-32-15-20)27-6-2-5-26(31)29(22)27/h2-6,10-11,13-15,18,23-25,33H,7-9,12,16-17,19H2,1H3/t24-,25+/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50359184
PNG
(CHEMBL1923121)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347006
PNG
(CHEMBL1795908)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r|
Show InChI InChI=1S/C22H25Cl2N3O2/c1-26-10-8-14(11-20(26)28)17-7-9-25-12-18(17)22(29)27(16-5-6-16)13-15-3-2-4-19(23)21(15)24/h2-4,8,10-11,16-18,25H,5-7,9,12-13H2,1H3/t17-,18+/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
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