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Compile Data Set for Download or QSAR

Found 225 hits with Last Name = 'adam' and Initial = 'jm'   
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
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50416474
PNG
(CHEMBL1209710)
Show SMILES C[C@H]1CN(CCN1C)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
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0.398n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50416472
PNG
(CHEMBL1209708)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1C[C@H](C)N(C)[C@H](C)C1
Show InChI InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+
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0.794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50416472
PNG
(CHEMBL1209708)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1C[C@H](C)N(C)[C@H](C)C1
Show InChI InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+
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1.26n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50416474
PNG
(CHEMBL1209710)
Show SMILES C[C@H]1CN(CCN1C)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.51n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50380719
PNG
(CHEMBL1682275)
Show SMILES OCCNC(=O)C1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C25H32ClN5O4/c26-21-3-1-2-19-20(15-31(23(19)21)14-17-6-12-34-13-7-17)24-28-22(35-29-24)16-30-9-4-18(5-10-30)25(33)27-8-11-32/h1-3,15,17-18,32H,4-14,16H2,(H,27,33)
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3.98n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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3.98n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50416463
PNG
(CHEMBL1209573)
Show SMILES CCN1CCN(CC1)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C23H31N3O2/c1-2-24-11-13-25(14-12-24)23(27)19-15-26-20(17-7-4-3-5-8-17)16-28-21-10-6-9-18(19)22(21)26/h6,9-10,15,17,20H,2-5,7-8,11-14,16H2,1H3/t20-/m0/s1
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3.98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50380717
PNG
(CHEMBL2017678)
Show SMILES COc1cccc2c(cn(CC3CCOCC3)c12)-c1nsc(CN2CCN(CC(N)=O)CC2)n1
Show InChI InChI=1S/C24H32N6O3S/c1-32-20-4-2-3-18-19(14-30(23(18)20)13-17-5-11-33-12-6-17)24-26-22(34-27-24)16-29-9-7-28(8-10-29)15-21(25)31/h2-4,14,17H,5-13,15-16H2,1H3,(H2,25,31)
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6.31n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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6.31n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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12.6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50416463
PNG
(CHEMBL1209573)
Show SMILES CCN1CCN(CC1)C(=O)c1cn2[C@@H](COc3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C23H31N3O2/c1-2-24-11-13-25(14-12-24)23(27)19-15-26-20(17-7-4-3-5-8-17)16-28-21-10-6-9-18(19)22(21)26/h6,9-10,15,17,20H,2-5,7-8,11-14,16H2,1H3/t20-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 20: 4918-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.067
BindingDB Entry DOI: 10.7270/Q21R6RS6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50380717
PNG
(CHEMBL2017678)
Show SMILES COc1cccc2c(cn(CC3CCOCC3)c12)-c1nsc(CN2CCN(CC(N)=O)CC2)n1
Show InChI InChI=1S/C24H32N6O3S/c1-32-20-4-2-3-18-19(14-30(23(18)20)13-17-5-11-33-12-6-17)24-26-22(34-27-24)16-29-9-7-28(8-10-29)15-21(25)31/h2-4,14,17H,5-13,15-16H2,1H3,(H2,25,31)
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15.8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50380719
PNG
(CHEMBL1682275)
Show SMILES OCCNC(=O)C1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C25H32ClN5O4/c26-21-3-1-2-19-20(15-31(23(19)21)14-17-6-12-34-13-7-17)24-28-22(35-29-24)16-30-9-4-18(5-10-30)25(33)27-8-11-32/h1-3,15,17-18,32H,4-14,16H2,(H,27,33)
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50380720
PNG
(CHEMBL2017682)
Show SMILES OCCNC(=O)[C@H]1CCCN(Cc2nc(ns2)-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)C1
Show InChI InChI=1S/C25H32ClN5O4S2/c26-21-5-1-4-19-20(15-31(23(19)21)13-17-6-11-37(34,35)12-7-17)24-28-22(36-29-24)16-30-9-2-3-18(14-30)25(33)27-8-10-32/h1,4-5,15,17-18,32H,2-3,6-14,16H2,(H,27,33)/t18-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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19.9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50380720
PNG
(CHEMBL2017682)
Show SMILES OCCNC(=O)[C@H]1CCCN(Cc2nc(ns2)-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)C1
Show InChI InChI=1S/C25H32ClN5O4S2/c26-21-5-1-4-19-20(15-31(23(19)21)13-17-6-11-37(34,35)12-7-17)24-28-22(36-29-24)16-30-9-2-3-18(14-30)25(33)27-8-10-32/h1,4-5,15,17-18,32H,2-3,6-14,16H2,(H,27,33)/t18-/m0/s1
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31.6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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50.1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55,940 from human CB2 receptor expressed in insect sf9 membranes


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418110
PNG
(CHEMBL1762804)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCCCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3OS/c1-26(11-12-28-2)14-18-16-29-23(25-18)20-15-27(13-17-7-4-3-5-8-17)22-19(20)9-6-10-21(22)24/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3
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251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418117
PNG
(CHEMBL1762815)
Show SMILES CCc1sc(nc1CN(CCO)C(C)C)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H34ClN3O2S/c1-4-23-22(16-28(10-11-30)17(2)3)27-25(32-23)20-15-29(14-18-8-12-31-13-9-18)24-19(20)6-5-7-21(24)26/h5-7,15,17-18,30H,4,8-14,16H2,1-3H3
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251n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418122
PNG
(CHEMBL1762814)
Show SMILES CCN(CCO)Cc1nc(sc1CC)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H32ClN3O2S/c1-3-22-21(16-27(4-2)10-11-29)26-24(31-22)19-15-28(14-17-8-12-30-13-9-17)23-18(19)6-5-7-20(23)25/h5-7,15,17,29H,3-4,8-14,16H2,1-2H3
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316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418109
PNG
(CHEMBL1760028)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418116
PNG
(CHEMBL1762813)
Show SMILES CCc1sc(nc1CN(C)CCO)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-3-21-20(15-26(2)9-10-28)25-23(30-21)18-14-27(13-16-7-11-29-12-8-16)22-17(18)5-4-6-19(22)24/h4-6,14,16,28H,3,7-13,15H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418118
PNG
(CHEMBL1762816)
Show SMILES CC(C)N(CCO)Cc1nc(sc1Cl)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H29Cl2N3O2S/c1-15(2)27(8-9-29)14-20-22(25)31-23(26-20)18-13-28(12-16-6-10-30-11-7-16)21-17(18)4-3-5-19(21)24/h3-5,13,15-16,29H,6-12,14H2,1-2H3
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631n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418112
PNG
(CHEMBL1762807)
Show SMILES CCN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-2-25(8-9-27)13-17-15-29-22(24-17)19-14-26(12-16-6-10-28-11-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16,27H,2,6-13H2,1H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418107
PNG
(CHEMBL1762802)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(F)cccc12
Show InChI InChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418108
PNG
(CHEMBL1762803)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C22H26ClN3OS/c23-20-5-3-4-18-19(14-26(21(18)20)12-16-6-10-27-11-7-16)22-24-17(15-28-22)13-25-8-1-2-9-25/h3-5,14-16H,1-2,6-13H2
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794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418105
PNG
(CHEMBL1762799)
Show SMILES CCc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C24H31N3OS/c1-2-19-6-5-7-21-22(16-27(23(19)21)14-18-8-12-28-13-9-18)24-25-20(17-29-24)15-26-10-3-4-11-26/h5-7,16-18H,2-4,8-15H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50340099
PNG
(2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)meth...)
Show SMILES CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418119
PNG
(CHEMBL1762805)
Show SMILES COCCN(C)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O2S/c1-25(8-11-27-2)13-17-15-29-22(24-17)19-14-26(12-16-6-9-28-10-7-16)21-18(19)4-3-5-20(21)23/h3-5,14-16H,6-13H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418106
PNG
(CHEMBL1762800)
Show SMILES CCN(CC)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(CC)cccc12
Show InChI InChI=1S/C24H33N3OS/c1-4-19-8-7-9-21-22(24-25-20(17-29-24)15-26(5-2)6-3)16-27(23(19)21)14-18-10-12-28-13-11-18/h7-9,16-18H,4-6,10-15H2,1-3H3
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1.26E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418120
PNG
(CHEMBL1762801)
Show SMILES Fc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCCC2)cs1
Show InChI InChI=1S/C22H26FN3OS/c23-20-5-3-4-18-19(14-26(21(18)20)12-16-6-10-27-11-7-16)22-24-17(15-28-22)13-25-8-1-2-9-25/h3-5,14-16H,1-2,6-13H2
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418113
PNG
(CHEMBL1762810)
Show SMILES COC1CCN(Cc2csc(n2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C24H30ClN3O2S/c1-29-19-5-9-27(10-6-19)14-18-16-31-24(26-18)21-15-28(13-17-7-11-30-12-8-17)23-20(21)3-2-4-22(23)25/h2-4,15-17,19H,5-14H2,1H3
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418111
PNG
(CHEMBL1762806)
Show SMILES CN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClN3O2S/c1-24(7-8-26)12-16-14-28-21(23-16)18-13-25(11-15-5-9-27-10-6-15)20-17(18)3-2-4-19(20)22/h2-4,13-15,26H,5-12H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418115
PNG
(CHEMBL1762812)
Show SMILES OCCN(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN3O3S/c23-20-3-1-2-18-19(14-26(21(18)20)12-16-4-10-29-11-5-16)22-24-17(15-30-22)13-25(6-8-27)7-9-28/h1-3,14-16,27-28H,4-13H2
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2.51E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418121
PNG
(CHEMBL1762809)
Show SMILES OC1CCN(Cc2csc(n2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H28ClN3O2S/c24-21-3-1-2-19-20(14-27(22(19)21)12-16-6-10-29-11-7-16)23-25-17(15-30-23)13-26-8-4-18(28)5-9-26/h1-3,14-16,18,28H,4-13H2
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2.51E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418114
PNG
(CHEMBL1762811)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nc(CN2CCOCC2)cs1
Show InChI InChI=1S/C22H26ClN3O2S/c23-20-3-1-2-18-19(14-26(21(18)20)12-16-4-8-27-9-5-16)22-24-17(15-29-22)13-25-6-10-28-11-7-25/h1-3,14-16H,4-13H2
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3.98E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2541-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.023
BindingDB Entry DOI: 10.7270/Q2NP24RP
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50380718
PNG
(CHEMBL2017684)
Show SMILES NC(=O)CN1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
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2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 22: 2932-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.048
BindingDB Entry DOI: 10.7270/Q2PV6MDJ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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3.16E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG channel in HEK293 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens)
BDBM109236
PNG
(WEHI-539)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCCC(=NNc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)
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n/an/a 1.10n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens)
BDBM109235
PNG
((E)-2-(8-(2-(Benzo[d]thiazol-2-yl)hydrazono)-5,6,7...)
Show SMILES OC(=O)c1nc(sc1CCCCc1ccccc1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)
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n/an/a 1.5n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens)
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50436680
PNG
(CHEMBL2398255)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2NCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C22H17N5O2S/c28-21(29)19-6-3-5-15(24-19)13-8-9-16-14(12-13)17(10-11-23-16)26-27-22-25-18-4-1-2-7-20(18)30-22/h1-9,12,23H,10-11H2,(H,25,27)(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens)
BDBM109234
PNG
(6-(8-(2-(Benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-t...)
Show SMILES OC(=O)c1nc(ccc1OCCCOc1ccccc1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C32H28N4O4S/c37-31(38)30-28(40-19-7-18-39-23-9-2-1-3-10-23)17-16-25(33-30)22-15-14-21-8-6-12-26(24(21)20-22)35-36-32-34-27-11-4-5-13-29(27)41-32/h1-5,9-11,13-17,20H,6-8,12,18-19H2,(H,34,36)(H,37,38)
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n/an/a 6.20n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens)
BDBM109236
PNG
(WEHI-539)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCCC(=NNc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)
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n/an/a 7.10 1.40n/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
The protocols for tight and weak binders were described in Biacore S51 assay set-up with a flow rate of 30 µL/min. For His-Bcl-2 protein assays...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50436679
PNG
(CHEMBL2398250)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C24H20N4O2S/c29-23(30)21-10-5-9-18(25-21)16-13-12-15-6-1-2-7-19(17(15)14-16)27-28-24-26-20-8-3-4-11-22(20)31-24/h3-5,8-14H,1-2,6-7H2,(H,26,28)(H,29,30)
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n/an/a 10n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
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