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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50039616   
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))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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1.10E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380983
PNG
(CHEMBL2016935)
Show SMILES O[C@@]1(CCNC[C@@H]1c1cc(no1)-c1ccc(F)cc1Br)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C20H16BrF3N2O2/c21-15-8-12(22)2-3-13(15)18-9-19(28-26-18)14-10-25-6-5-20(14,27)11-1-4-16(23)17(24)7-11/h1-4,7-9,14,25,27H,5-6,10H2/t14-,20+/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
Binding affinity to human Erg


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380984
PNG
(CHEMBL2016936)
Show SMILES O[C@@]1(CCNC[C@@H]1c1cc(no1)-c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C20H16Cl2F2N2O2/c21-13-2-1-3-14(22)19(13)17-9-18(28-26-17)12-10-25-7-6-20(12,27)11-4-5-15(23)16(24)8-11/h1-5,8-9,12,25,27H,6-7,10H2/t12-,20+/m1/s1
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2.80E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380992
PNG
(CHEMBL2017105)
Show SMILES CC(=O)NCCc1ccccc1-c1cc(no1)[C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H25F2N3O3/c1-15(30)28-10-8-16-4-2-3-5-18(16)23-13-22(29-32-23)19-14-27-11-9-24(19,31)17-6-7-20(25)21(26)12-17/h2-7,12-13,19,27,31H,8-11,14H2,1H3,(H,28,30)/t19-,24+/m1/s1
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3.30E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380985
PNG
(CHEMBL2016937)
Show SMILES O[C@@]1(CCNC[C@@H]1c1cc(no1)-c1ccc(F)cc1Cl)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C20H16ClF3N2O2/c21-15-8-12(22)2-3-13(15)18-9-19(28-26-18)14-10-25-6-5-20(14,27)11-1-4-16(23)17(24)7-11/h1-4,7-9,14,25,27H,5-6,10H2/t14-,20+/m1/s1
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3.40E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380989
PNG
(CHEMBL2017099)
Show SMILES O[C@@]1(CCNC[C@@H]1c1onc(c1Br)-c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1 |r,wU:1.0,6.7,(-7.87,-30.01,;-6.37,-30.42,;-7.7,-31.2,;-7.7,-32.74,;-6.37,-33.5,;-5.04,-32.74,;-5.04,-31.2,;-3.83,-30.25,;-3.87,-28.71,;-2.43,-28.19,;-1.48,-29.4,;-2.34,-30.68,;-1.82,-32.12,;.06,-29.35,;.78,-27.99,;-.04,-26.69,;2.31,-27.93,;3.14,-29.25,;2.41,-30.6,;.87,-30.66,;.15,-32.01,;-6.37,-28.88,;-7.7,-28.12,;-7.71,-26.58,;-6.37,-25.8,;-6.37,-24.26,;-5.03,-26.57,;-3.7,-25.8,;-5.03,-28.11,)|
Show InChI InChI=1S/C20H15BrCl2F2N2O2/c21-17-18(16-12(22)2-1-3-13(16)23)27-29-19(17)11-9-26-7-6-20(11,28)10-4-5-14(24)15(25)8-10/h1-5,8,11,26,28H,6-7,9H2/t11-,20+/m1/s1
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3.90E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380979
PNG
(CHEMBL2017100)
Show SMILES O[C@@]1(CCNC[C@@H]1c1onc(c1Br)-c1cccc2ccccc12)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H19BrF2N2O2/c25-21-22(17-7-3-5-14-4-1-2-6-16(14)17)29-31-23(21)18-13-28-11-10-24(18,30)15-8-9-19(26)20(27)12-15/h1-9,12,18,28,30H,10-11,13H2/t18-,24+/m1/s1
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4.20E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380988
PNG
(CHEMBL2017098)
Show SMILES Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C |r|
Show InChI InChI=1S/C22H21BrF2N2O2/c1-12-4-3-5-15(13(12)2)20-19(23)21(29-27-20)16-11-26-9-8-22(16,28)14-6-7-17(24)18(25)10-14/h3-7,10,16,26,28H,8-9,11H2,1-2H3/t16-,22+/m1/s1
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6.00E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380986
PNG
(CHEMBL2016938)
Show SMILES O[C@@]1(CCNC[C@@H]1c1onc(c1Br)-c1ccccc1Cl)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C20H16BrClF2N2O2/c21-17-18(12-3-1-2-4-14(12)22)26-28-19(17)13-10-25-8-7-20(13,27)11-5-6-15(23)16(24)9-11/h1-6,9,13,25,27H,7-8,10H2/t13-,20+/m1/s1
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6.20E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380978
PNG
(CHEMBL2017103)
Show SMILES O[C@@]1(CCNC[C@@H]1c1cc(on1)-c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C20H16Cl2F2N2O2/c21-13-2-1-3-14(22)19(13)18-9-17(26-28-18)12-10-25-7-6-20(12,27)11-4-5-15(23)16(24)8-11/h1-5,8-9,12,25,27H,6-7,10H2/t12-,20+/m1/s1
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9.80E+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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380990
PNG
(CHEMBL2017101)
Show SMILES CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C24H24BrF2N3O3/c1-14(31)29-10-8-15-4-2-3-5-17(15)22-21(25)23(33-30-22)18-13-28-11-9-24(18,32)16-6-7-19(26)20(27)12-16/h2-7,12,18,28,32H,8-11,13H2,1H3,(H,29,31)/t18-,24+/m1/s1
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1.05E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380991
PNG
(CHEMBL2017102)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C24H24BrF2N3O3/c1-14(31)29-10-8-15-4-2-3-5-17(15)23-21(25)22(30-33-23)18-13-28-11-9-24(18,32)16-6-7-19(26)20(27)12-16/h2-7,12,18,28,32H,8-11,13H2,1H3,(H,29,31)/t18-,24+/m1/s1
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1.07E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380993
PNG
(CHEMBL2017107)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O |r|
Show InChI InChI=1S/C26H27F2N3O4/c1-15(32)23-24(20-14-29-12-10-26(20,34)18-7-8-21(27)22(28)13-18)31-35-25(23)19-6-4-3-5-17(19)9-11-30-16(2)33/h3-8,13,20,29,34H,9-12,14H2,1-2H3,(H,30,33)/t20-,26+/m1/s1
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1.37E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380976
PNG
(CHEMBL2017106)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl |r|
Show InChI InChI=1S/C24H24ClF2N3O3/c1-14(31)29-10-8-15-4-2-3-5-17(15)23-21(25)22(30-33-23)18-13-28-11-9-24(18,32)16-6-7-19(26)20(27)12-16/h2-7,12,18,28,32H,8-11,13H2,1H3,(H,29,31)/t18-,24+/m1/s1
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1.53E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380981
PNG
(CHEMBL2017109)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C24H24BrF2N3O2/c1-14(31)29-11-8-15-4-2-3-5-18(15)24-22(25)23(30-32-24)19-13-28-10-9-17(19)16-6-7-20(26)21(27)12-16/h2-7,12,17,19,28H,8-11,13H2,1H3,(H,29,31)/t17-,19+/m1/s1
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1.95E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380982
PNG
(CHEMBL2017110)
Show SMILES CO[C@@]1(CCNC[C@@H]1c1noc(c1Br)-c1ccccc1CCNC(C)=O)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C25H26BrF2N3O3/c1-15(32)30-11-9-16-5-3-4-6-18(16)24-22(26)23(31-34-24)19-14-29-12-10-25(19,33-2)17-7-8-20(27)21(28)13-17/h3-8,13,19,29H,9-12,14H2,1-2H3,(H,30,32)/t19-,25+/m1/s1
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2.12E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380977
PNG
(CHEMBL2017104)
Show SMILES CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C24H23BrF3N3O3/c1-13(32)30-8-6-14-10-16(26)3-4-17(14)23-21(25)22(31-34-23)18-12-29-9-7-24(18,33)15-2-5-19(27)20(28)11-15/h2-5,10-11,18,29,33H,6-9,12H2,1H3,(H,30,32)/t18-,24+/m1/s1
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2.30E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380995
PNG
(CHEMBL2017111)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C25H25BrF2N4O3/c1-14(33)31-10-8-15-4-2-3-5-17(15)23-21(26)22(32-35-23)18-13-30-11-9-25(18,24(29)34)16-6-7-19(27)20(28)12-16/h2-7,12,18,30H,8-11,13H2,1H3,(H2,29,34)(H,31,33)/t18-,25+/m1/s1
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3.00E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380994
PNG
(CHEMBL2017113)
Show SMILES COC[C@H](C)COCc1ccc(cc1)[C@@]1(O)CCNC[C@@H]1c1noc(c1Br)-c1ccccc1CCNC(C)=O |r|
Show InChI InChI=1S/C30H38BrN3O5/c1-20(17-37-3)18-38-19-22-8-10-24(11-9-22)30(36)13-15-32-16-26(30)28-27(31)29(39-34-28)25-7-5-4-6-23(25)12-14-33-21(2)35/h4-11,20,26,32,36H,12-19H2,1-3H3,(H,33,35)/t20-,26+,30-/m0/s1
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3.12E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380980
PNG
(CHEMBL2017108)
Show SMILES CC(O)c1c(noc1-c1ccccc1CCNC(C)=O)[C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C26H29F2N3O4/c1-15(32)23-24(20-14-29-12-10-26(20,34)18-7-8-21(27)22(28)13-18)31-35-25(23)19-6-4-3-5-17(19)9-11-30-16(2)33/h3-8,13,15,20,29,32,34H,9-12,14H2,1-2H3,(H,30,33)/t15?,20-,26+/m1/s1
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3.36E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50380996
PNG
(CHEMBL2017112)
Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br |r|
Show InChI InChI=1S/C27H30BrF2N3O5/c1-16(35)32-10-8-17-4-2-3-5-20(17)26-24(28)25(33-38-26)21-13-31-11-9-27(21,37-15-19(36)14-34)18-6-7-22(29)23(30)12-18/h2-7,12,19,21,31,34,36H,8-11,13-15H2,1H3,(H,32,35)/t19?,21-,27+/m1/s1
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>6.00E+4n/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 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair