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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50005339   
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))
BDBM50491233
PNG
(CHEMBL2380450)
Show SMILES COc1ccc(cc1)C1(N=C(N)c2nc(C)sc12)c1cccc(c1)-c1cncnc1 |t:10|
Show InChI InChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491221
PNG
(CHEMBL2380439)
Show SMILES CCC1(Oc2ccccc2C(N)=N1)c1cccc(c1)-c1cncnc1 |c:12|
Show InChI InChI=1S/C20H18N4O/c1-2-20(24-19(21)17-8-3-4-9-18(17)25-20)16-7-5-6-14(10-16)15-11-22-13-23-12-15/h3-13H,2H2,1H3,(H2,21,24)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1 |c:5|
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 2.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491234
PNG
(CHEMBL2380438)
Show SMILES CC1(Oc2ccccc2C(N)=N1)c1cccc(c1)-c1cccnc1 |c:11|
Show InChI InChI=1S/C20H17N3O/c1-20(23-19(21)17-9-2-3-10-18(17)24-20)16-8-4-6-14(12-16)15-7-5-11-22-13-15/h2-13H,1H3,(H2,21,23)
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n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1 |c:5|
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1 |c:5|
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1 |c:5|
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491223
PNG
(CHEMBL2380459)
Show SMILES COC1CC(N=C1N)(c1ccc(OC)cc1)c1cccc(c1)-c1cccnc1 |c:5|
Show InChI InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491231
PNG
(CHEMBL2380461)
Show SMILES CC1(Oc2ccccc2C(N)=N1)c1cccc(c1)-c1cncnc1 |c:11|
Show InChI InChI=1S/C19H16N4O/c1-19(23-18(20)16-7-2-3-8-17(16)24-19)15-6-4-5-13(9-15)14-10-21-12-22-11-14/h2-12H,1H3,(H2,20,23)
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n/an/a 5.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491237
PNG
(CHEMBL2380442)
Show SMILES CC1(Sc2ccccc2C(N)=N1)c1cccc(c1)-c1cncnc1 |c:11|
Show InChI InChI=1S/C19H16N4S/c1-19(23-18(20)16-7-2-3-8-17(16)24-19)15-6-4-5-13(9-15)14-10-21-12-22-11-14/h2-12H,1H3,(H2,20,23)
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n/an/a 6.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491243
PNG
(CHEMBL2380444)
Show SMILES CC1(OCCC(N)=N1)c1cccc(c1)-c1cccc(Cl)c1 |c:6|
Show InChI InChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)
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n/an/a 6.15E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491236
PNG
(CHEMBL2380449)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CCSC(N)=N1 |c:22|
Show InChI InChI=1S/C18H20N2OS/c1-18(9-10-22-17(19)20-18)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H2,19,20)
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n/an/a 7.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491229
PNG
(CHEMBL2380447)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)COCC(N)=N1 |c:22|
Show InChI InChI=1S/C18H20N2O2/c1-18(12-22-11-17(19)20-18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)21-2/h3-10H,11-12H2,1-2H3,(H2,19,20)
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n/an/a 8.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491238
PNG
(CHEMBL2380451)
Show SMILES COc1ccc(cc1)C1(N=C(N)n2nc(C)cc12)c1cccc(c1)-c1cncnc1 |t:10|
Show InChI InChI=1S/C23H20N6O/c1-15-10-21-23(27-22(24)29(21)28-15,18-6-8-20(30-2)9-7-18)19-5-3-4-16(11-19)17-12-25-14-26-13-17/h3-14H,1-2H3,(H2,24,27)
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n/an/a 8.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491222
PNG
(CHEMBL2380440)
Show SMILES CC1(Oc2cccc(F)c2C(N)=N1)c1cccc(c1)-c1cncnc1 |c:12|
Show InChI InChI=1S/C19H15FN4O/c1-19(24-18(21)17-15(20)6-3-7-16(17)25-19)14-5-2-4-12(8-14)13-9-22-11-23-10-13/h2-11H,1H3,(H2,21,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491228
PNG
(CHEMBL2380448)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CSCC(N)=N1 |c:22|
Show InChI InChI=1S/C18H20N2OS/c1-18(12-22-11-17(19)20-18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)21-2/h3-10H,11-12H2,1-2H3,(H2,19,20)
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n/an/a 9.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491227
PNG
(CHEMBL2380454)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)SCC(N)=N1 |c:21|
Show InChI InChI=1S/C17H18N2OS/c1-17(19-16(18)11-21-17)14-7-3-5-12(9-14)13-6-4-8-15(10-13)20-2/h3-10H,11H2,1-2H3,(H2,18,19)
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n/an/a 9.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491239
PNG
(CHEMBL2380455)
Show SMILES COc1ccc(cc1)C1(SCC(N)=N1)c1cccc(c1)-c1cccnc1 |c:13|
Show InChI InChI=1S/C21H19N3OS/c1-25-19-9-7-17(8-10-19)21(24-20(22)14-26-21)18-6-2-4-15(12-18)16-5-3-11-23-13-16/h2-13H,14H2,1H3,(H2,22,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491225
PNG
(CHEMBL2380446)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)SCCC(N)=N1 |c:22|
Show InChI InChI=1S/C18H20N2OS/c1-18(20-17(19)9-10-22-18)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H2,19,20)
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491235
PNG
(CHEMBL2380456)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(SCC(N)=N1)c1ccncc1 |c:20|
Show InChI InChI=1S/C21H19N3OS/c1-25-19-7-3-5-16(13-19)15-4-2-6-18(12-15)21(24-20(22)14-26-21)17-8-10-23-11-9-17/h2-13H,14H2,1H3,(H2,22,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491230
PNG
(CHEMBL2380458)
Show SMILES COc1ccc(cc1)C1(CCC(N)=N1)c1cccc(c1)-c1cncnc1 |c:13|
Show InChI InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)
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n/an/a 2.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491224
PNG
(CHEMBL2380457)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)N=C(N)CN1C(C)=O |t:18|
Show InChI InChI=1S/C19H21N3O2/c1-13(23)22-12-18(20)21-19(22,2)16-8-4-6-14(10-16)15-7-5-9-17(11-15)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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PC cid
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UniChem
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n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50491232
PNG
(CHEMBL2380445)
Show SMILES CC1(SCCC(N)=N1)c1cccc(c1)-c1cncnc1 |c:6|
Show InChI InChI=1S/C15H16N4S/c1-15(19-14(16)5-6-20-15)13-4-2-3-11(7-13)12-8-17-10-18-9-12/h2-4,7-10H,5-6H2,1H3,(H2,16,19)
PDB
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UniProtKB/SwissProt

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antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair