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Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'zaman' and Initial = 'g'   
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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25.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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31.6n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417674
PNG
(CHEMBL1643361)
Show SMILES Nc1nccc2cc(CNCCc3ccccc3)ccc12
Show InChI InChI=1S/C18H19N3/c19-18-17-7-6-15(12-16(17)9-11-21-18)13-20-10-8-14-4-2-1-3-5-14/h1-7,9,11-12,20H,8,10,13H2,(H2,19,21)
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63.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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100n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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200n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389831
PNG
(CHEMBL2070727)
Show SMILES COCC1=NC(NC(O)C1)=Nc1nc(C)c2ccccc2n1 |w:10.11,t:3|
Show InChI InChI=1S/C15H17N5O2/c1-9-11-5-3-4-6-12(11)18-14(16-9)20-15-17-10(8-22-2)7-13(21)19-15/h3-6,13,21H,7-8H2,1-2H3,(H,16,18,19,20)
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631n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389841
PNG
(CHEMBL2070717)
Show SMILES Cc1cc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)[nH]n1
Show InChI InChI=1S/C20H16N6OS/c1-12-10-17(25-24-12)23-18(27)11-28-20-22-14-7-3-2-6-13(14)19-21-15-8-4-5-9-16(15)26(19)20/h2-10H,11H2,1H3,(H2,23,24,25,27)
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631n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389828
PNG
(CHEMBL2070834)
Show SMILES CC(C)c1ccc(C)cc1OCC(O)CN1CCCCC1
Show InChI InChI=1S/C18H29NO2/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19/h7-8,11,14,16,20H,4-6,9-10,12-13H2,1-3H3
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794n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417667
PNG
(CHEMBL1643574)
Show SMILES Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12 |r|
Show InChI InChI=1S/C21H23N3O/c22-21-20-9-8-18(13-17(20)10-11-23-21)25-19-7-4-12-24(15-19)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,22,23)/t19-/m0/s1
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794n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM44650
PNG
(1-({6-[(cyanomethyl)thio]benzimidazo[1,2-c]quinazo...)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc2c3nc4ccccc4n3c(SCC#N)nc2c1
Show InChI InChI=1S/C23H20N6O2S/c24-9-12-32-23-27-18-13-15(22(31)28-10-7-14(8-11-28)20(25)30)5-6-16(18)21-26-17-3-1-2-4-19(17)29(21)23/h1-6,13-14H,7-8,10-12H2,(H2,25,30)
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1.00E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389839
PNG
(CHEMBL2070719)
Show SMILES Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)C(=O)Nc1nc2c(C)cccc2s1
Show InChI InChI=1S/C19H23N5O3S2/c1-11-5-4-6-15-16(11)20-19(28-15)21-18(25)14-7-9-24(10-8-14)29(26,27)17-12(2)22-23-13(17)3/h4-6,14H,7-10H2,1-3H3,(H,22,23)(H,20,21,25)
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1.00E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM51080
PNG
(4-[(2Z)-2-(2-oxo-1-naphthalenylidene)hydrazinyl]-1...)
Show SMILES CCOC(=O)c1[nH]cnc1N=Nc1c(O)ccc2ccccc12 |w:10.10|
Show InChI InChI=1S/C16H14N4O3/c1-2-23-16(22)14-15(18-9-17-14)20-19-13-11-6-4-3-5-10(11)7-8-12(13)21/h3-9,21H,2H2,1H3,(H,17,18)
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1.26E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389846
PNG
(CHEMBL2070720)
Show SMILES Nc1ccc(cc1)C(=O)Nc1ccc(O)c(c1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C20H16N4O2/c21-13-7-5-12(6-8-13)20(26)22-14-9-10-18(25)15(11-14)19-23-16-3-1-2-4-17(16)24-19/h1-11,25H,21H2,(H,22,26)(H,23,24)
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1.59E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389837
PNG
(CHEMBL2070721)
Show SMILES Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3cccs3)nc12
Show InChI InChI=1S/C14H13N3O3S3/c1-9-4-2-5-10-13(9)17-14(22-10)16-11(18)8-15-23(19,20)12-6-3-7-21-12/h2-7,15H,8H2,1H3,(H,16,17,18)
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1.59E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389827
PNG
(CHEMBL1907082)
Show SMILES Cc1ccc(C)c(OCC(O)CNC2CCCC2)c1
Show InChI InChI=1S/C16H25NO2/c1-12-7-8-13(2)16(9-12)19-11-15(18)10-17-14-5-3-4-6-14/h7-9,14-15,17-18H,3-6,10-11H2,1-2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389832
PNG
(CHEMBL2070726)
Show SMILES CC1CCN(CC1)C(=O)c1ccc2c(c1)n1nnc(-c3ccccc3)c1[nH]c2=O
Show InChI InChI=1S/C22H21N5O2/c1-14-9-11-26(12-10-14)22(29)16-7-8-17-18(13-16)27-20(23-21(17)28)19(24-25-27)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,23,28)
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2.51E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389834
PNG
(CHEMBL2070725)
Show SMILES Cc1nc2[nH]c3ccccc3n2c(=O)c1CCOC(=O)C1CCCCC1
Show InChI InChI=1S/C20H23N3O3/c1-13-15(11-12-26-19(25)14-7-3-2-4-8-14)18(24)23-17-10-6-5-9-16(17)22-20(23)21-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,21,22)
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2.51E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417674
PNG
(CHEMBL1643361)
Show SMILES Nc1nccc2cc(CNCCc3ccccc3)ccc12
Show InChI InChI=1S/C18H19N3/c19-18-17-7-6-15(12-16(17)9-11-21-18)13-20-10-8-14-4-2-1-3-5-14/h1-7,9,11-12,20H,8,10,13H2,(H2,19,21)
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3.16E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389845
PNG
(CHEMBL1362986)
Show SMILES NC(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)=Nc1nc2ccccc2o1 |w:1.1|
Show InChI InChI=1S/C25H19N5O4/c26-24(29-25-27-18-12-6-7-13-20(18)34-25)28-21(31)19(14-15-8-2-1-3-9-15)30-22(32)16-10-4-5-11-17(16)23(30)33/h1-13,19H,14H2,(H3,26,27,28,29,31)
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3.98E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389835
PNG
(CHEMBL2070724)
Show SMILES Cc1cnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc32)s1
Show InChI InChI=1S/C16H14N6OS2/c1-8-3-4-11-10(5-8)13-14(18-11)20-16(22-21-13)24-7-12(23)19-15-17-6-9(2)25-15/h3-6H,7H2,1-2H3,(H,17,19,23)(H,18,20,22)
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3.98E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389836
PNG
(CHEMBL2070722)
Show SMILES NC(Nc1nc2ccccc2s1)=NC(=O)CN1C(=O)C2CCCCC2C1=O |w:12.14|
Show InChI InChI=1S/C18H19N5O3S/c19-17(22-18-20-12-7-3-4-8-13(12)27-18)21-14(24)9-23-15(25)10-5-1-2-6-11(10)16(23)26/h3-4,7-8,10-11H,1-2,5-6,9H2,(H3,19,20,21,22,24)
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5.01E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389830
PNG
(CHEMBL1714515)
Show SMILES O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1
Show InChI InChI=1S/C18H13N3O3S/c22-15(20-18-19-13-7-3-4-8-14(13)25-18)9-10-21-16(23)11-5-1-2-6-12(11)17(21)24/h1-8H,9-10H2,(H,19,20,22)
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5.01E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389829
PNG
(CHEMBL2070833)
Show SMILES OC(COc1ccc2C(=O)c3ccccc3C(=O)c2c1)CN1CCCCC1
Show InChI InChI=1S/C22H23NO4/c24-15(13-23-10-4-1-5-11-23)14-27-16-8-9-19-20(12-16)22(26)18-7-3-2-6-17(18)21(19)25/h2-3,6-9,12,15,24H,1,4-5,10-11,13-14H2
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5.01E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389833
PNG
(CHEMBL1089322)
Show SMILES COc1cc(CN=Nc2ncnc3sc4CCCCc4c23)ccc1O |w:7.7|
Show InChI InChI=1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-8,10,23H,2-5,9H2,1H3
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5.01E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389844
PNG
(CHEMBL2070728)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=NC(C#N)c1nc2ccccc2[nH]1 |w:10.10|
Show InChI InChI=1S/C15H12N6O2S/c16-9-14(15-18-12-3-1-2-4-13(12)19-15)21-20-10-5-7-11(8-6-10)24(17,22)23/h1-8,14H,(H,18,19)(H2,17,22,23)
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5.01E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50389842
PNG
(CHEMBL2070723)
Show SMILES CC1=C(C(C(C#N)C(SCC(N)=O)=N1)c1ccco1)C(=O)Nc1nc2ccccc2s1 |c:12,t:1|
Show InChI InChI=1S/C21H17N5O3S2/c1-11-17(19(28)26-21-25-13-5-2-3-7-15(13)31-21)18(14-6-4-8-29-14)12(9-22)20(24-11)30-10-16(23)27/h2-8,12,18H,10H2,1H3,(H2,23,27)(H,25,26,28)
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6.31E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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7.94E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50417668
PNG
(CHEMBL1643368)
Show SMILES Nc1nccc2cc(O[C@H]3CCCNC3)ccc12 |r|
Show InChI InChI=1S/C14H17N3O/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12/h3-5,7-8,12,16H,1-2,6,9H2,(H2,15,17)/t12-/m0/s1
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2.00E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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2.51E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389824
PNG
(CHEMBL2070835)
Show SMILES CN(C)Cc1c(O)ccc2nc(C)[nH]c12
Show InChI InChI=1S/C11H15N3O/c1-7-12-9-4-5-10(15)8(6-14(2)3)11(9)13-7/h4-5,15H,6H2,1-3H3,(H,12,13)
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2.51E+4n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389843
PNG
(CHEMBL1622248)
Show SMILES CN(C)Cc1c(O)ccc2oc(CSc3ccccc3)c(C(C)=O)c12
Show InChI InChI=1S/C20H21NO3S/c1-13(22)19-18(12-25-14-7-5-4-6-8-14)24-17-10-9-16(23)15(20(17)19)11-21(2)3/h4-10,23H,11-12H2,1-3H3
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3.98E+4n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389826
PNG
(CHEMBL1620339)
Show SMILES CC(C)c1ccc(C)cc1OCC(O)CN1CCN(CCO)CC1
Show InChI InChI=1S/C19H32N2O3/c1-15(2)18-5-4-16(3)12-19(18)24-14-17(23)13-21-8-6-20(7-9-21)10-11-22/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3
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3.98E+4n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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7.94E+4n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50389825
PNG
(CHEMBL1626178)
Show SMILES O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc12
Show InChI InChI=1S/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2
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7.94E+5n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter


J Med Chem 55: 5311-25 (2012)


Article DOI: 10.1021/jm300280e
BindingDB Entry DOI: 10.7270/Q2N58NFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241077
PNG
(CHEMBL4060815)
PDB
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n/an/a 0.100n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50425360
PNG
(CHEMBL2316207)
Show SMILES Fc1ccc(Nc2ccc3c(CCc4ccc(cc4C3=O)C(=O)NCCN3CCOCC3)c2)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241059
PNG
(CHEMBL4069496)
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241078
PNG
(CHEMBL4073561)
PDB
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241013
PNG
(CHEMBL4066023)
PDB
MMDB

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UniChem
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241058
PNG
(CHEMBL4104440)
PDB
MMDB

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UniChem
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241010
PNG
(CHEMBL4074237)
PDB
MMDB

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UniChem
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n/an/a 0.280n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241062
PNG
(CHEMBL4100394)
PDB
MMDB

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UniChem
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n/an/a 0.300n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241055
PNG
(CHEMBL4066347)
PDB
MMDB

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



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241017
PNG
(CHEMBL4101643)
PDB
MMDB

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UniChem
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n/an/a 0.300n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241061
PNG
(CHEMBL4089021)
PDB
MMDB

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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241014
PNG
(CHEMBL4087408)
PDB
MMDB

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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241032
PNG
(CHEMBL4082939)
PDB
MMDB

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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241060
PNG
(CHEMBL4096722)
PDB
MMDB

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UniChem
Article
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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241020
PNG
(CHEMBL4072910)
PDB
MMDB

NCI pathway
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PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241016
PNG
(CHEMBL4077602)
PDB
MMDB

NCI pathway
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UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
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