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Compile Data Set for Download or QSAR

Found 120 hits with Last Name = 'jûteau' and Initial = 'h'   
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))
BDBM50355516
PNG
(CHEMBL1910318)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C32H30F5N3O3/c33-25-11-6-21(14-27(25)35)32(42)12-13-38-15-24(32)30(41)40(22-7-8-22)18-20-17-39(28-3-1-2-26(34)29(20)28)16-19-4-9-23(10-5-19)43-31(36)37/h1-6,9-11,14,17,22,24,31,38,42H,7-8,12-13,15-16,18H2/t24-,32+/m1/s1
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160n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355514
PNG
(CHEMBL1910316)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2OC(F)F)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C32H30F5N3O3/c33-24-11-8-21(14-26(24)35)32(42)12-13-38-15-23(32)30(41)40(22-9-10-22)18-20-17-39(27-6-3-5-25(34)29(20)27)16-19-4-1-2-7-28(19)43-31(36)37/h1-8,11,14,17,22-23,31,38,42H,9-10,12-13,15-16,18H2/t23-,32+/m1/s1
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240n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355517
PNG
(CHEMBL1910319)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H29F4N3O2/c32-22-4-1-3-19(13-22)16-37-17-20(29-26(34)5-2-6-28(29)37)18-38(23-8-9-23)30(39)24-15-36-12-11-31(24,40)21-7-10-25(33)27(35)14-21/h1-7,10,13-14,17,23-24,36,40H,8-9,11-12,15-16,18H2/t24-,31+/m1/s1
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250n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355513
PNG
(CHEMBL1910315)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H30F3N3O2/c32-25-12-9-22(15-27(25)34)31(39)13-14-35-16-24(31)30(38)37(23-10-11-23)19-21-18-36(17-20-5-2-1-3-6-20)28-8-4-7-26(33)29(21)28/h1-9,12,15,18,23-24,35,39H,10-11,13-14,16-17,19H2/t24-,31+/m1/s1
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250n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355518
PNG
(CHEMBL1910320)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H28F5N3O2/c32-23-8-4-18(12-26(23)35)15-38-16-19(29-25(34)2-1-3-28(29)38)17-39(21-6-7-21)30(40)22-14-37-11-10-31(22,41)20-5-9-24(33)27(36)13-20/h1-5,8-9,12-13,16,21-22,37,41H,6-7,10-11,14-15,17H2/t22-,31+/m1/s1
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300n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355515
PNG
(CHEMBL1910317)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(OC(F)F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C32H30F5N3O3/c33-25-10-7-21(14-27(25)35)32(42)11-12-38-15-24(32)30(41)40(22-8-9-22)18-20-17-39(28-6-2-5-26(34)29(20)28)16-19-3-1-4-23(13-19)43-31(36)37/h1-7,10,13-14,17,22,24,31,38,42H,8-9,11-12,15-16,18H2/t24-,32+/m1/s1
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300n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355519
PNG
(CHEMBL1910321)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C30H29F3N4O2/c31-24-9-6-21(13-26(24)33)30(39)10-12-35-15-23(30)29(38)37(22-7-8-22)18-20-17-36(16-19-3-2-11-34-14-19)27-5-1-4-25(32)28(20)27/h1-6,9,11,13-14,17,22-23,35,39H,7-8,10,12,15-16,18H2/t23-,30+/m1/s1
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340n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355521
PNG
(CHEMBL1910545)
Show SMILES Cc1ccc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)cn1 |r|
Show InChI InChI=1S/C31H31F3N4O2/c1-19-5-6-20(14-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-8-9-23)30(39)24-15-35-12-11-31(24,40)22-7-10-25(32)27(34)13-22/h2-7,10,13-14,17,23-24,35,40H,8-9,11-12,15-16,18H2,1H3/t24-,31+/m1/s1
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360n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355533
PNG
(CHEMBL1910299)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Br)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24BrF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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460n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355537
PNG
(CHEMBL1910303)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CCC#N)c12 |r|
Show InChI InChI=1S/C31H35F3N4O3/c1-41-15-3-14-37-18-21(28-26(33)9-5-20(29(28)37)4-2-12-35)19-38(23-7-8-23)30(39)24-17-36-13-11-31(24,40)22-6-10-25(32)27(34)16-22/h5-6,9-10,16,18,23-24,36,40H,2-4,7-8,11,13-15,17,19H2,1H3/t24-,31+/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355510
PNG
(CHEMBL1910312)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-19(10-24(22)31)28(37)8-9-32-12-21(28)27(36)35(20-5-6-20)15-18-14-34(13-17-11-33-38-16-17)25-3-1-2-23(30)26(18)25/h1-4,7,10-11,14,16,20-21,32,37H,5-6,8-9,12-13,15H2/t21-,28+/m1/s1
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620n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355528
PNG
(CHEMBL1910295)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
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680n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355511
PNG
(CHEMBL1910313)
Show SMILES Cc1noc(C)c1Cn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C30H31F3N4O3/c1-17-22(18(2)40-35-17)16-36-14-19(28-25(32)4-3-5-27(28)36)15-37(21-7-8-21)29(38)23-13-34-11-10-30(23,39)20-6-9-24(31)26(33)12-20/h3-6,9,12,14,21,23,34,39H,7-8,10-11,13,15-16H2,1-2H3/t23-,30+/m1/s1
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710n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355524
PNG
(CHEMBL1910547)
Show SMILES OCC(O)CO[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C34H35F4N3O4/c35-24-4-1-3-21(13-24)16-40-17-22(32-29(37)5-2-6-31(32)40)18-41(25-8-9-25)33(44)27-15-39-12-11-34(27,45-20-26(43)19-42)23-7-10-28(36)30(38)14-23/h1-7,10,13-14,17,25-27,39,42-43H,8-9,11-12,15-16,18-20H2/t26?,27-,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
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355536
PNG
(CHEMBL1910302)
Show SMILES COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)cn(CCCOC)c12 |r|
Show InChI InChI=1S/C32H40F3N3O4/c1-41-15-3-5-21-6-10-27(34)29-22(19-37(30(21)29)14-4-16-42-2)20-38(24-8-9-24)31(39)25-18-36-13-12-32(25,40)23-7-11-26(33)28(35)17-23/h6-7,10-11,17,19,24-25,36,40H,3-5,8-9,12-16,18,20H2,1-2H3/t25-,32+/m1/s1
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850n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355508
PNG
(CHEMBL1910310)
Show SMILES Cc1cc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)no1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-17-11-20(34-39-17)16-35-14-18(27-24(31)3-2-4-26(27)35)15-36(21-6-7-21)28(37)22-13-33-10-9-29(22,38)19-5-8-23(30)25(32)12-19/h2-5,8,11-12,14,21-22,33,38H,6-7,9-10,13,15-16H2,1H3/t22-,29+/m1/s1
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880n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355507
PNG
(CHEMBL1910309)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-18(12-24(22)31)28(37)9-10-32-13-21(28)27(36)35(20-5-6-20)15-17-14-34(16-19-8-11-38-33-19)25-3-1-2-23(30)26(17)25/h1-4,7-8,11-12,14,20-21,32,37H,5-6,9-10,13,15-16H2/t21-,28+/m1/s1
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900n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355539
PNG
(CHEMBL1910305)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CN3CCOCC3)c12 |r|
Show InChI InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1
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900n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355532
PNG
(CHEMBL1910298)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24ClF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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910n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355522
PNG
(CHEMBL1910546)
Show SMILES Cc1cc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)ccn1 |r|
Show InChI InChI=1S/C31H31F3N4O2/c1-19-13-20(9-11-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-6-7-23)30(39)24-15-35-12-10-31(24,40)22-5-8-25(32)27(34)14-22/h2-5,8-9,11,13-14,17,23-24,35,40H,6-7,10,12,15-16,18H2,1H3/t24-,31+/m1/s1
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970n/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355529
PNG
(CHEMBL1910296)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1 |r|
Show InChI InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355520
PNG
(CHEMBL1910322)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355506
PNG
(CHEMBL1910308)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355535
PNG
(CHEMBL1910301)
Show SMILES COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c[nH]c12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-12-2-3-17-4-8-23(30)25-18(14-33-26(17)25)16-34(20-6-7-20)27(35)21-15-32-11-10-28(21,36)19-5-9-22(29)24(31)13-19/h4-5,8-9,13-14,20-21,32-33,36H,2-3,6-7,10-12,15-16H2,1H3/t21-,28+/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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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1.30E+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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355531
PNG
(CHEMBL1910297)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24F3N3O2/c25-18-7-4-15(10-20(18)27)24(32)8-9-28-12-17(24)23(31)30(16-5-6-16)13-14-11-29-21-3-1-2-19(26)22(14)21/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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1.40E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355540
PNG
(CHEMBL1910306)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(Cn3ccnc3)c12 |r|
Show InChI InChI=1S/C32H36F3N5O3/c1-43-14-2-12-39-18-22(29-27(34)7-3-21(30(29)39)17-38-13-11-37-20-38)19-40(24-5-6-24)31(41)25-16-36-10-9-32(25,42)23-4-8-26(33)28(35)15-23/h3-4,7-8,11,13,15,18,20,24-25,36,42H,2,5-6,9-10,12,14,16-17,19H2,1H3/t25-,32+/m1/s1
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1.40E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355538
PNG
(CHEMBL1910304)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CS(C)(=O)=O)c12 |r|
Show InChI InChI=1S/C30H36F3N3O5S/c1-41-13-3-12-35-16-20(27-25(32)8-4-19(28(27)35)18-42(2,39)40)17-36(22-6-7-22)29(37)23-15-34-11-10-30(23,38)21-5-9-24(31)26(33)14-21/h4-5,8-9,14,16,22-23,34,38H,3,6-7,10-13,15,17-18H2,1-2H3/t23-,30+/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
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355509
PNG
(CHEMBL1910311)
Show SMILES Cc1noc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)n1 |r|
Show InChI InChI=1S/C28H28F3N5O3/c1-16-33-25(39-34-16)15-35-13-17(26-22(30)3-2-4-24(26)35)14-36(19-6-7-19)27(37)20-12-32-10-9-28(20,38)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,19-20,32,38H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
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1.90E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355505
PNG
(CHEMBL1909649)
Show SMILES CON(C)C(=O)Cn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H31F3N4O4/c1-33(39-2)25(36)16-34-14-17(26-22(30)4-3-5-24(26)34)15-35(19-7-8-19)27(37)20-13-32-11-10-28(20,38)18-6-9-21(29)23(31)12-18/h3-6,9,12,14,19-20,32,38H,7-8,10-11,13,15-16H2,1-2H3/t20-,28+/m1/s1
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2.10E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355530
PNG
(CHEMBL1824499)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1 |r|
Show InChI InChI=1S/C25H29ClF2N2O3/c1-33-11-8-16-2-6-21(26)17(12-16)15-30(19-4-5-19)24(31)20-14-29-10-9-25(20,32)18-3-7-22(27)23(28)13-18/h2-3,6-7,12-13,19-20,29,32H,4-5,8-11,14-15H2,1H3/t20-,25+/m1/s1
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2.20E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355512
PNG
(CHEMBL1910314)
Show SMILES Cn1ncnc1Cn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H29F3N6O2/c1-35-25(33-16-34-35)15-36-13-17(26-22(30)3-2-4-24(26)36)14-37(19-6-7-19)27(38)20-12-32-10-9-28(20,39)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,16,19-20,32,39H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
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4.40E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355523
PNG
(CHEMBL1910294)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2(O)c2ccc(F)c(F)c2)cc(OCCOC)c1
Show InChI InChI=1S/C29H38F2N2O5/c1-36-11-3-4-20-14-21(16-24(15-20)38-13-12-37-2)19-33(23-6-7-23)28(34)25-18-32-10-9-29(25,35)22-5-8-26(30)27(31)17-22/h5,8,14-17,23,25,32,35H,3-4,6-7,9-13,18-19H2,1-2H3
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4.50E+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: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50355541
PNG
(CHEMBL1910307)
Show SMILES CONC(=O)Cn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C27H29F3N4O4/c1-38-32-24(35)15-33-13-16(25-21(29)3-2-4-23(25)33)14-34(18-6-7-18)26(36)19-12-31-10-9-27(19,37)17-5-8-20(28)22(30)11-17/h2-5,8,11,13,18-19,31,37H,6-7,9-10,12,14-15H2,1H3,(H,32,35)/t19-,27+/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
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355509
PNG
(CHEMBL1910311)
Show SMILES Cc1noc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)n1 |r|
Show InChI InChI=1S/C28H28F3N5O3/c1-16-33-25(39-34-16)15-35-13-17(26-22(30)3-2-4-24(26)35)14-36(19-6-7-19)27(37)20-12-32-10-9-28(20,38)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,19-20,32,38H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355517
PNG
(CHEMBL1910319)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H29F4N3O2/c32-22-4-1-3-19(13-22)16-37-17-20(29-26(34)5-2-6-28(29)37)18-38(23-8-9-23)30(39)24-15-36-12-11-31(24,40)21-7-10-25(33)27(35)14-21/h1-7,10,13-14,17,23-24,36,40H,8-9,11-12,15-16,18H2/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355522
PNG
(CHEMBL1910546)
Show SMILES Cc1cc(Cn2cc(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c3c(F)cccc23)ccn1 |r|
Show InChI InChI=1S/C31H31F3N4O2/c1-19-13-20(9-11-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-6-7-23)30(39)24-15-35-12-10-31(24,40)22-5-8-25(32)27(34)14-22/h2-5,8-9,11,13-14,17,23-24,35,40H,6-7,10,12,15-16,18H2,1H3/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355536
PNG
(CHEMBL1910302)
Show SMILES COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)cn(CCCOC)c12 |r|
Show InChI InChI=1S/C32H40F3N3O4/c1-41-15-3-5-21-6-10-27(34)29-22(19-37(30(21)29)14-4-16-42-2)20-38(24-8-9-24)31(39)25-18-36-13-12-32(25,40)23-7-11-26(33)28(35)17-23/h6-7,10-11,17,19,24-25,36,40H,3-5,8-9,12-16,18,20H2,1-2H3/t25-,32+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355513
PNG
(CHEMBL1910315)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H30F3N3O2/c32-25-12-9-22(15-27(25)34)31(39)13-14-35-16-24(31)30(38)37(23-10-11-23)19-21-18-36(17-20-5-2-1-3-6-20)28-8-4-7-26(33)29(21)28/h1-9,12,15,18,23-24,35,39H,10-11,13-14,16-17,19H2/t24-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355506
PNG
(CHEMBL1910308)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355520
PNG
(CHEMBL1910322)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355518
PNG
(CHEMBL1910320)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H28F5N3O2/c32-23-8-4-18(12-26(23)35)15-38-16-19(29-25(34)2-1-3-28(29)38)17-39(21-6-7-21)30(40)22-14-37-11-10-31(22,41)20-5-9-24(33)27(36)13-20/h1-5,8-9,12-13,16,21-22,37,41H,6-7,10-11,14-15,17H2/t22-,31+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355519
PNG
(CHEMBL1910321)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C30H29F3N4O2/c31-24-9-6-21(13-26(24)33)30(39)10-12-35-15-23(30)29(38)37(22-7-8-22)18-20-17-36(16-19-3-2-11-34-14-19)27-5-1-4-25(32)28(20)27/h1-6,9,11,13-14,17,22-23,35,39H,7-8,10,12,15-16,18H2/t23-,30+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355515
PNG
(CHEMBL1910317)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(OC(F)F)c2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C32H30F5N3O3/c33-25-10-7-21(14-27(25)35)32(42)11-12-38-15-24(32)30(41)40(22-8-9-22)18-20-17-39(28-6-2-5-26(34)29(20)28)16-19-3-1-4-23(13-19)43-31(36)37/h1-7,10,13-14,17,22,24,31,38,42H,8-9,11-12,15-16,18H2/t24-,32+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355535
PNG
(CHEMBL1910301)
Show SMILES COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c[nH]c12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-12-2-3-17-4-8-23(30)25-18(14-33-26(17)25)16-34(20-6-7-20)27(35)21-15-32-11-10-28(21,36)19-5-9-22(29)24(31)13-19/h4-5,8-9,13-14,20-21,32-33,36H,2-3,6-7,10-12,15-16H2,1H3/t21-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355532
PNG
(CHEMBL1910298)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24ClF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355507
PNG
(CHEMBL1910309)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-18(12-24(22)31)28(37)9-10-32-13-21(28)27(36)35(20-5-6-20)15-17-14-34(16-19-8-11-38-33-19)25-3-1-2-23(30)26(17)25/h1-4,7-8,11-12,14,20-21,32,37H,5-6,9-10,13,15-16H2/t21-,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355533
PNG
(CHEMBL1910299)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Br)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24BrF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355538
PNG
(CHEMBL1910304)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CS(C)(=O)=O)c12 |r|
Show InChI InChI=1S/C30H36F3N3O5S/c1-41-13-3-12-35-16-20(27-25(32)8-4-19(28(27)35)18-42(2,39)40)17-36(22-6-7-22)29(37)23-15-34-11-10-30(23,38)21-5-9-24(31)26(33)14-21/h4-5,8-9,14,16,22-23,34,38H,3,6-7,10-13,15,17-18H2,1-2H3/t23-,30+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
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Article
PubMed
n/an/a 0.180n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
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