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Compile Data Set for Download or QSAR

Found 110 hits Enz. Inhib. hit(s) with all data for entry = 50033535   
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))
BDBM50346989
PNG
(CHEMBL1796075)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccc(F)cc2)c2cccc(F)c12)C1CC1
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
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
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))
BDBM50346988
PNG
(CHEMBL1796074)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
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
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))
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
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))
BDBM50347009
PNG
(CHEMBL1796062)
Show SMILES COCCCc1cc(Br)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
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))
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
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))
BDBM50346999
PNG
(CHEMBL1795901)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)cc(OCCOC)c1
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))
BDBM50346993
PNG
(CHEMBL1795911)
Show SMILES COCCCc1cc(Cl)cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
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))
BDBM50346995
PNG
(CHEMBL1795913)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cc(CCCC#N)cc(Cl)c1Cl)C1CC1
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))
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
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
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))
BDBM50346990
PNG
(CHEMBL1796077)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cccnc2)c2cccc(F)c12)C1CC1
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))
BDBM50347006
PNG
(CHEMBL1795908)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50346991
PNG
(CHEMBL1796078)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C30H32FN5O2/c1-34-14-10-21(15-28(34)37)24-9-13-33-16-25(24)30(38)36(23-5-6-23)19-22-18-35(17-20-7-11-32-12-8-20)27-4-2-3-26(31)29(22)27/h2-4,7-8,10-12,14-15,18,23-25,33H,5-6,9,13,16-17,19H2,1H3/t24-,25+/m1/s1
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1.50E+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))
BDBM50346998
PNG
(CHEMBL1795916)
Show SMILES COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H32Cl2N4O4/c1-31-10-7-17(13-23(31)33)20-6-8-29-14-21(20)25(34)32(19-3-4-19)15-18-11-16(12-22(27)24(18)28)5-9-30-26(35)36-2/h7,10-13,19-21,29H,3-6,8-9,14-15H2,1-2H3,(H,30,35)/t20-,21+/m1/s1
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1.50E+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))
BDBM50347012
PNG
(CHEMBL1796065)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2ccccc2c1
Show InChI InChI=1S/C30H37N3O3/c1-32-14-12-23(18-29(32)34)27-11-13-31-19-28(27)30(35)33(25-9-10-25)20-24-17-21(6-5-15-36-2)16-22-7-3-4-8-26(22)24/h3-4,7-8,12,14,16-18,25,27-28,31H,5-6,9-11,13,15,19-20H2,1-2H3/t27-,28+/m1/s1
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1.70E+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))
BDBM50346996
PNG
(CHEMBL1795914)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cc(CCC#N)cc(Cl)c1Cl)C1CC1
Show InChI InChI=1S/C25H28Cl2N4O2/c1-30-10-7-17(13-23(30)32)20-6-9-29-14-21(20)25(33)31(19-4-5-19)15-18-11-16(3-2-8-28)12-22(26)24(18)27/h7,10-13,19-21,29H,2-6,9,14-15H2,1H3/t20-,21+/m1/s1
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1.70E+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))
BDBM50347010
PNG
(CHEMBL1796063)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)cc(Br)c1C
Show InChI InChI=1S/C27H36BrN3O3/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3/t23-,24+/m1/s1
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1.80E+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))
BDBM50347007
PNG
(CHEMBL1796060)
Show SMILES COCCNc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C25H32Cl2N4O3/c1-30-9-6-16(12-23(30)32)20-5-7-28-14-21(20)25(33)31(19-3-4-19)15-17-11-18(29-8-10-34-2)13-22(26)24(17)27/h6,9,11-13,19-21,28-29H,3-5,7-8,10,14-15H2,1-2H3/t20-,21+/m1/s1
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1.80E+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))
BDBM50347017
PNG
(CHEMBL1796070)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Cl)cccc12
Show InChI InChI=1S/C28H35ClN4O3/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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2.30E+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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347014
PNG
(CHEMBL1796067)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2ncccc2c1
Show InChI InChI=1S/C29H36N4O3/c1-32-13-10-21(17-27(32)34)25-9-12-30-18-26(25)29(35)33(24-7-8-24)19-23-16-20(5-4-14-36-2)15-22-6-3-11-31-28(22)23/h3,6,10-11,13,15-17,24-26,30H,4-5,7-9,12,14,18-19H2,1-2H3/t25-,26+/m1/s1
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2.70E+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))
BDBM50346992
PNG
(CHEMBL1795910)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H34ClN3O3/c1-29-12-10-19(15-25(29)31)22-9-11-28-16-23(22)26(32)30(21-6-7-21)17-20-14-18(4-3-13-33-2)5-8-24(20)27/h5,8,10,12,14-15,21-23,28H,3-4,6-7,9,11,13,16-17H2,1-2H3/t22-,23+/m1/s1
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2.80E+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))
BDBM50347004
PNG
(CHEMBL1795906)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)cc(OCCOC)c1
Show InChI InChI=1S/C33H43N3O5/c1-35-31-9-5-4-8-28(31)29(20-32(35)37)27-12-13-34-21-30(27)33(38)36(25-10-11-25)22-24-17-23(7-6-14-39-2)18-26(19-24)41-16-15-40-3/h4-5,8-9,17-20,25,27,30,34H,6-7,10-16,21-22H2,1-3H3/t27-,30+/m1/s1
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2.80E+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))
BDBM50347000
PNG
(CHEMBL1795902)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)cc(OCCOC)c1
Show InChI InChI=1S/C28H39N3O4/c1-33-12-4-5-21-15-22(17-25(16-21)35-14-13-34-2)20-31(24-7-8-24)28(32)27-19-30-11-9-26(27)23-6-3-10-29-18-23/h3,6,10,15-18,24,26-27,30H,4-5,7-9,11-14,19-20H2,1-2H3/t26-,27+/m1/s1
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>2.90E+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))
BDBM50347008
PNG
(CHEMBL1796061)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C28H39N3O3/c1-19-14-21(6-5-13-34-4)15-23(20(19)2)18-31(24-7-8-24)28(33)26-17-29-11-9-25(26)22-10-12-30(3)27(32)16-22/h10,12,14-16,24-26,29H,5-9,11,13,17-18H2,1-4H3/t25-,26+/m1/s1
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>2.90E+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))
BDBM50346997
PNG
(CHEMBL1795915)
Show SMILES CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H32Cl2N4O3/c1-16(33)30-9-5-17-11-19(25(28)23(27)12-17)15-32(20-3-4-20)26(35)22-14-29-8-6-21(22)18-7-10-31(2)24(34)13-18/h7,10-13,20-22,29H,3-6,8-9,14-15H2,1-2H3,(H,30,33)/t21-,22+/m1/s1
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>2.90E+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))
BDBM50347001
PNG
(CHEMBL1795903)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)cc(OCCOC)c1
Show InChI InChI=1S/C29H41N3O5/c1-31-11-9-23(18-28(31)33)26-8-10-30-19-27(26)29(34)32(24-6-7-24)20-22-15-21(5-4-12-35-2)16-25(17-22)37-14-13-36-3/h9,11,15-18,24,26-27,30H,4-8,10,12-14,19-20H2,1-3H3/t26-,27+/m1/s1
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>2.90E+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))
BDBM50347003
PNG
(CHEMBL1795905)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c(C)c2C)cc(OCCOC)c1
Show InChI InChI=1S/C31H45N3O5/c1-21-22(2)33(3)30(35)18-28(21)27-10-11-32-19-29(27)31(36)34(25-8-9-25)20-24-15-23(7-6-12-37-4)16-26(17-24)39-14-13-38-5/h15-18,25,27,29,32H,6-14,19-20H2,1-5H3/t27-,29+/m1/s1
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>2.90E+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))
BDBM50347002
PNG
(CHEMBL1795904)
Show SMILES CCn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cc(CCCOC)cc(OCCOC)c1)C1CC1
Show InChI InChI=1S/C30H43N3O5/c1-4-32-12-10-24(19-29(32)34)27-9-11-31-20-28(27)30(35)33(25-7-8-25)21-23-16-22(6-5-13-36-2)17-26(18-23)38-15-14-37-3/h10,12,16-19,25,27-28,31H,4-9,11,13-15,20-21H2,1-3H3/t27-,28+/m1/s1
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>2.90E+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))
BDBM50347015
PNG
(CHEMBL1796068)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2ccccc12
Show InChI InChI=1S/C28H36N4O3/c1-30-14-11-20(16-27(30)33)23-10-12-29-17-25(23)28(34)32(22-8-9-22)19-21-18-31(13-5-15-35-2)26-7-4-3-6-24(21)26/h3-4,6-7,11,14,16,18,22-23,25,29H,5,8-10,12-13,15,17,19H2,1-2H3/t23-,25+/m1/s1
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>2.90E+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))
BDBM50347016
PNG
(CHEMBL1796069)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(F)cccc12
Show InChI InChI=1S/C28H35FN4O3/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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>2.90E+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))
BDBM50346986
PNG
(CHEMBL1796072)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C24H27FN4O2/c1-28-10-8-15(11-22(28)30)18-7-9-26-13-19(18)24(31)29(17-5-6-17)14-16-12-27-21-4-2-3-20(25)23(16)21/h2-4,8,10-12,17-19,26-27H,5-7,9,13-14H2,1H3/t18-,19+/m1/s1
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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))
BDBM50347013
PNG
(CHEMBL1796066)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2ccccc2n1
Show InChI InChI=1S/C29H36N4O3/c1-32-14-12-20(17-28(32)34)24-11-13-30-18-26(24)29(35)33(23-9-10-23)19-21-16-22(6-5-15-36-2)31-27-8-4-3-7-25(21)27/h3-4,7-8,12,14,16-17,23-24,26,30H,5-6,9-11,13,15,18-19H2,1-2H3/t24-,26+/m1/s1
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>2.90E+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
Renin


(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
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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n/an/a 0.0200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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
Renin


(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
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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n/an/a 0.0200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(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
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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n/an/a 0.0500n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(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
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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n/an/a 0.0600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(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
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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n/an/a 0.0700n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(Homo sapiens (Human))
BDBM50347017
PNG
(CHEMBL1796070)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Cl)cccc12
Show InChI InChI=1S/C28H35ClN4O3/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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n/an/a 0.120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(Homo sapiens (Human))
BDBM50346991
PNG
(CHEMBL1796078)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C30H32FN5O2/c1-34-14-10-21(15-28(34)37)24-9-13-33-16-25(24)30(38)36(23-5-6-23)19-22-18-35(17-20-7-11-32-12-8-20)27-4-2-3-26(31)29(22)27/h2-4,7-8,10-12,14-15,18,23-25,33H,5-6,9,13,16-17,19H2,1H3/t24-,25+/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(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
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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n/an/a 0.300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(Homo sapiens (Human))
BDBM50347016
PNG
(CHEMBL1796069)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(F)cccc12
Show InChI InChI=1S/C28H35FN4O3/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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n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(Homo sapiens (Human))
BDBM50347012
PNG
(CHEMBL1796065)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2ccccc2c1
Show InChI InChI=1S/C30H37N3O3/c1-32-14-12-23(18-29(32)34)27-11-13-31-19-28(27)30(35)33(25-9-10-25)20-24-17-21(6-5-15-36-2)16-22-7-3-4-8-26(22)24/h3-4,7-8,12,14,16-18,25,27-28,31H,5-6,9-11,13,15,19-20H2,1-2H3/t27-,28+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


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
Renin


(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
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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n/an/a 0.480n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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
Renin


(Homo sapiens (Human))
BDBM50346991
PNG
(CHEMBL1796078)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
Show InChI InChI=1S/C30H32FN5O2/c1-34-14-10-21(15-28(34)37)24-9-13-33-16-25(24)30(38)36(23-5-6-23)19-22-18-35(17-20-7-11-32-12-8-20)27-4-2-3-26(31)29(22)27/h2-4,7-8,10-12,14-15,18,23-25,33H,5-6,9,13,16-17,19H2,1H3/t24-,25+/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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
Renin


(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
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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n/an/a 0.570n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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
Renin


(Homo sapiens (Human))
BDBM50347008
PNG
(CHEMBL1796061)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C28H39N3O3/c1-19-14-21(6-5-13-34-4)15-23(20(19)2)18-31(24-7-8-24)28(33)26-17-29-11-9-25(26)22-10-12-30(3)27(32)16-22/h10,12,14-16,24-26,29H,5-9,11,13,17-18H2,1-4H3/t25-,26+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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
Renin


(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
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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n/an/a 0.600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


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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