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Compile Data Set for Download or QSAR

Found 813 hits with Last Name = 'potin' and Initial = 'd'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50087676
PNG
(5-Chloro-3-(1-methyl-piperidin-4-ylsulfanyl)-1H-in...)
Show SMILES CN1CCC(CC1)Sc1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C14H17ClN2S/c1-17-6-4-11(5-7-17)18-14-9-16-13-3-2-10(15)8-12(13)14/h2-3,8-9,11,16H,4-7H2,1H3
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3n/an/an/an/an/an/an/an/a



Laboratoires UPSA

Curated by ChEMBL


Assay Description
Binding affinity of the compound on Serotonin transporter was determined in rat


Bioorg Med Chem Lett 10: 805-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00102-5
BindingDB Entry DOI: 10.7270/Q20V8C0T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328879
PNG
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313476
PNG
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N
Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328887
PNG
(4-(3-morpholinopropyl)-6-(3-(trifluoromethyl)pheny...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCOCC2)nc(n1)C#N
Show InChI InChI=1S/C19H19F3N4O/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(24-18(13-23)25-17)5-2-6-26-7-9-27-10-8-26/h1,3-4,11-12H,2,5-10H2
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313477
PNG
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)
Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328880
PNG
(CHEMBL1271174 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3
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370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328890
PNG
(4-(3-(pyridin-2-ylamino)propyl)-6-(3-(trifluoromet...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNc2ccccn2)nc(n1)C#N
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)15-6-3-5-14(11-15)17-12-16(27-19(13-24)28-17)7-4-10-26-18-8-1-2-9-25-18/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,25,26)
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400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328885
PNG
(4-(3-(2,2,2-trifluoroethylamino)propyl)-6-(3-(trif...)
Show SMILES FC(F)(F)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2
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500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328888
PNG
(4-(3-(2-methoxyethylamino)propyl)-6-(3-(trifluorom...)
Show SMILES COCCNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3
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560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328884
PNG
(4-(3-(methylamino)propyl)-6-(3-(trifluoromethyl)ph...)
Show SMILES CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H15F3N4/c1-21-7-3-6-13-9-14(23-15(10-20)22-13)11-4-2-5-12(8-11)16(17,18)19/h2,4-5,8-9,21H,3,6-7H2,1H3
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630n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
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700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328878
PNG
(3-(2-cyano-6-propylpyrimidin-4-yl)-N-(2-(dimethyla...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)CCN(C)C
Show InChI InChI=1S/C21H24F3N5O/c1-5-6-17-12-18(27-19(13-25)26-17)14-9-15(11-16(10-14)21(22,23)24)20(30)29(4)8-7-28(2)3/h9-12H,5-8H2,1-4H3
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710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328886
PNG
(4-(3-(4-methylpiperazin-1-yl)propyl)-6-(3-(trifluo...)
Show SMILES CN1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3
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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 channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328889
PNG
(4-(3-(4-hydroxypiperidin-1-yl)propyl)-6-(3-(triflu...)
Show SMILES OC1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2
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1.12E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328895
PNG
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28)
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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 channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328896
PNG
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29)
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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 channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328894
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328894
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
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3.16E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328883
PNG
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)
Show SMILES CCC(CC)NC(=O)CCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28)
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3.16E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328893
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26)
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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 channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328892
PNG
(4-(3-((1H-tetrazol-5-yl)methylamino)propyl)-6-(3-(...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNCc2nnn[nH]2)nc(n1)C#N
Show InChI InChI=1S/C17H15F3N8/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16-25-27-28-26-16/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26,27,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328891
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES OC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328877
PNG
(3-(2-cyano-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)C
Show InChI InChI=1S/C18H17F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-9H,4-5H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328882
PNG
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)
Show SMILES OC(=O)CCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3O2/c16-15(17,18)10-3-1-2-9(6-10)12-7-11(4-5-14(22)23)20-13(8-19)21-12/h1-3,6-7H,4-5H2,(H,22,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328897
PNG
(4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCOCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O2/c22-21(23,24)15-4-1-3-14(11-15)17-12-16(28-18(13-25)29-17)5-2-8-27-20(19(26)30)6-9-31-10-7-20/h1,3-4,11-12,27H,2,5-10H2,(H2,26,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328898
PNG
((S)-4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyr...)
Show SMILES NC(=O)[C@@H]1COCCN1CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328881
PNG
(4-(3-hydroxypropyl)-6-(3-(trifluoromethyl)phenyl)p...)
Show SMILES OCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H12F3N3O/c16-15(17,18)11-4-1-3-10(7-11)13-8-12(5-2-6-22)20-14(9-19)21-13/h1,3-4,7-8,22H,2,5-6H2
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3.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313480
PNG
(4-(cyclohexylamino)-6-(piperazin-1-yl)-1,3,5-triaz...)
Show SMILES N#Cc1nc(NC2CCCCC2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)
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n/an/a 1n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50328879
PNG
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
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n/an/a<1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318219
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cccc(C(O)=O)c2s1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C28H19Cl2N5O4S/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/s2
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318222
PNG
(4-((5S,9R)-7-(5-(1H-Tetrazol-5-yl)pyridin-2-yl)-3-...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)-c1nnn[nH]1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C26H19Cl2N9O2/c1-35-25(39)37(20-9-18(27)8-19(28)10-20)24(38)26(35)14-36(13-21(26)16-4-2-15(11-29)3-5-16)22-7-6-17(12-30-22)23-31-33-34-32-23/h2-10,12,21H,13-14H2,1H3,(H,31,32,33,34)/t21-,26+/s2
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318220
PNG
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/s2
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50328890
PNG
(4-(3-(pyridin-2-ylamino)propyl)-6-(3-(trifluoromet...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNc2ccccn2)nc(n1)C#N
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)15-6-3-5-14(11-15)17-12-16(27-19(13-24)28-17)7-4-10-26-18-8-1-2-9-25-18/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50199036
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)C(=O)c1ccc2ncccc2c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H21Cl2N5O3/c1-35-29(40)37(24-13-22(31)12-23(32)14-24)28(39)30(35)17-36(16-25(30)19-6-4-18(15-33)5-7-19)27(38)21-8-9-26-20(11-21)3-2-10-34-26/h2-14,25H,16-17H2,1H3/t25-,30+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50328894
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318228
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1cc(ccn1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C26H19Cl2N5O4/c1-31-25(37)33(20-10-18(27)9-19(28)11-20)24(36)26(31)14-32(22-8-17(23(34)35)6-7-30-22)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/s2
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n/an/a 3.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323087
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1
Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313477
PNG
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)
Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50328878
PNG
(3-(2-cyano-6-propylpyrimidin-4-yl)-N-(2-(dimethyla...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)CCN(C)C
Show InChI InChI=1S/C21H24F3N5O/c1-5-6-17-12-18(27-19(13-25)26-17)14-9-15(11-16(10-14)21(22,23)24)20(30)29(4)8-7-28(2)3/h9-12H,5-8H2,1-4H3
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313476
PNG
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N
Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
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n/an/a 4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50313477
PNG
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)
Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50328896
PNG
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318231
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cc(ccc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-8-17(24(36)37)6-7-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/s2
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313476
PNG
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N
Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318227
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2ccc(cc2s1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C28H19Cl2N5O4S/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/s2
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n/an/a 4.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323088
PNG
(2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-(2-hydrox...)
Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCO)c2n1
Show InChI InChI=1S/C17H14F3N5O2/c1-2-27-13-4-3-10(7-11(13)17(18,19)20)15-23-12(8-21)14-16(24-15)25(5-6-26)9-22-14/h3-4,7,9,26H,2,5-6H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318225
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cccc(C(O)=O)c2o1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C28H19Cl2N5O5/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/s2
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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50328897
PNG
(4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCOCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O2/c22-21(23,24)15-4-1-3-14(11-15)17-12-16(28-18(13-25)29-17)5-2-8-27-20(19(26)30)6-9-31-10-7-20/h1,3-4,11-12,27H,2,5-10H2,(H2,26,30)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50318224
PNG
(2-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ncc(s1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C24H17Cl2N5O4S/c1-29-23(35)31(17-7-15(25)6-16(26)8-17)21(34)24(29)12-30(22-28-10-19(36-22)20(32)33)11-18(24)14-4-2-13(9-27)3-5-14/h2-8,10,18H,11-12H2,1H3,(H,32,33)/t18-,24+/s2
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay


J Med Chem 53: 3814-30 (2010)


Article DOI: 10.1021/jm100348u
BindingDB Entry DOI: 10.7270/Q2KP82B4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50322917
PNG
(4-(4-ethoxy-3-(trifluoromethyl)phenyl)-6-propylpyr...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OCC)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O/c1-3-5-12-9-14(23-16(10-21)22-12)11-6-7-15(24-4-2)13(8-11)17(18,19)20/h6-9H,3-5H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S


Bioorg Med Chem Lett 20: 4447-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.049
BindingDB Entry DOI: 10.7270/Q2RJ4JP2
More data for this
Ligand-Target Pair
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