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Compile Data Set for Download or QSAR

Found 1079 hits with Last Name = 'robinson' and Initial = 's'   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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0.175n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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0.468n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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0.835n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040805
PNG
(CHEMBL3361255)
Show SMILES NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:20.23,wD:17.16,6.5,3.3,(47.71,-11.7,;46.68,-10.55,;45.18,-10.87,;47.17,-9.09,;48.67,-8.78,;46.14,-7.95,;46.62,-6.48,;48.09,-6.01,;48.1,-4.47,;46.63,-3.99,;45.72,-2.74,;44.25,-3.22,;42.92,-2.45,;41.59,-3.22,;41.59,-4.77,;42.92,-5.54,;42.92,-7.07,;41.59,-7.84,;40.25,-7.07,;38.92,-7.84,;38.92,-9.37,;40.25,-10.15,;41.59,-9.38,;37.58,-10.14,;36.25,-9.35,;34.92,-10.11,;34.91,-11.65,;36.23,-12.43,;37.58,-11.66,;44.25,-4.77,;45.72,-5.23,)|
Show InChI InChI=1/C22H30N4O4S/c23-20(28)16(27)11-13-1-6-17-18(13)19-21(24-12-25-22(19)31-17)30-15-4-2-14(3-5-15)26-7-9-29-10-8-26/h12-16,27H,1-11H2,(H2,23,28)/t13-,14-,15-,16+/s2
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1n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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1.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040726
PNG
(CHEMBL1236126)
Show SMILES CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
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1.20n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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1.20n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membrane


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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2.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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2.70n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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3.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040806
PNG
(CHEMBL3361254)
Show SMILES NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:18.21,wD:15.14,4.3,(33.74,-8.14,;32.23,-8.45,;31.75,-9.91,;31.21,-7.3,;31.69,-5.84,;33.16,-5.37,;33.17,-3.83,;31.7,-3.35,;30.79,-2.1,;29.32,-2.58,;27.99,-1.82,;26.66,-2.58,;26.66,-4.13,;27.99,-4.9,;27.99,-6.43,;26.66,-7.2,;25.33,-6.43,;24,-7.19,;23.99,-8.73,;25.32,-9.5,;26.66,-8.74,;22.66,-9.49,;21.33,-8.71,;20,-9.47,;19.98,-11,;21.31,-11.78,;22.65,-11.02,;29.32,-4.13,;30.79,-4.59,)|
Show InChI InChI=1/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/s2
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7.5n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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8.90n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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11n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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12n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237034
PNG
(CHEMBL4061626)
Show SMILES Fc1cnc(nc1N(CC1CCCC1)Cc1ccc2OCOc2c1)C#N
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12n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237035
PNG
(CHEMBL4099881)
Show SMILES Clc1ccc(CN(C2CCCCC2)c2nc(nc(n2)N2CCOCC2)C#N)cc1
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13n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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23n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237046
PNG
(CHEMBL4103288)
Show SMILES Fc1cnc(nc1N(CCC(F)(F)F)Cc1ccc2OCOc2c1)C#N
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25n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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25n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237014
PNG
(CHEMBL4099341)
Show SMILES Fc1cnc(nc1N(CCCc1ccc(Cl)cc1)Cc1ccc2OCOc2c1)C#N
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27n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237013
PNG
(CHEMBL4061015)
Show SMILES COc1cccc(CCCN(Cc2ccc3OCOc3c2)c2nc(ncc2F)C#N)c1
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30n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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40n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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50n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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52n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237021
PNG
(CHEMBL4069851)
Show SMILES Fc1cnc(nc1N(CC1CC1)Cc1ccc2OCOc2c1)C#N
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77n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in retina


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237011
PNG
(CHEMBL4094982)
Show SMILES Fc1cnc(nc1N(CCOc1ccccc1)Cc1ccc2OCOc2c1)C#N
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77n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237012
PNG
(CHEMBL4082899)
Show SMILES Fc1cnc(nc1N(CCCc1noc(n1)-c1ccccc1)Cc1ccc2OCOc2c1)C#N
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91n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50443329
PNG
(CHEMBL3086027)
Show SMILES Cc1cn(c(C)n1)-c1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1
Show InChI InChI=1S/C18H17F2N3O2S/c1-12-11-23(13(2)22-12)16-6-3-14(4-7-16)10-21-26(24,25)18-9-15(19)5-8-17(18)20/h3-9,11,21H,10H2,1-2H3
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113n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting


Bioorg Med Chem Lett 23: 6239-42 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.099
BindingDB Entry DOI: 10.7270/Q2JQ12FV
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237015
PNG
(CHEMBL4063816)
Show SMILES Fc1cnc(nc1N(CCOc1ccc2ccccc2c1)Cc1ccc2OCOc2c1)C#N
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123n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163636
PNG
(3[(6,8Dimethyl2oxo1,2dihydroquinolin3 yl)methyl]1(...)
Show SMILES CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
Show InChI InChI=1S/C23H27N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,30)(H,25,28)
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160n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237009
PNG
(CHEMBL4085357)
Show SMILES Fc1cnc(nc1N(CCOc1ccc(Cl)cc1)Cc1ccc2OCOc2c1)C#N
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167n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237045
PNG
(CHEMBL4073007)
Show SMILES Fc1cnc(nc1N(Cc1ccc2OCOc2c1)C1CCCCC1)C#N
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200n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
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210n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237041
PNG
(CHEMBL4067188)
Show SMILES Fc1cnc(nc1N(CCc1ccccc1)Cc1ccc2OCOc2c1)C#N
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217n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163640
PNG
(5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...)
Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21
Show InChI InChI=1/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3
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220n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237028
PNG
(CHEMBL4078113)
Show SMILES Fc1ccc(CCN(Cc2ccc3OCOc3c2)c2nc(ncc2F)C#N)cc1
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279n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in retina


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237016
PNG
(CHEMBL4091604)
Show SMILES Fc1cnc(nc1N(CCc1cccc(c1)C#N)Cc1ccc2OCOc2c1)C#N
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304n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237037
PNG
(CHEMBL4101829)
Show SMILES Fc1cnc(nc1N(CCc1cccc(Br)c1)Cc1ccc2OCOc2c1)C#N
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358n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237018
PNG
(CHEMBL4074742)
Show SMILES Cc1nsc(n1)N1CCC(CC1)N(Cc1ccc2OCOc2c1)c1nc(ncc1F)C#N
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411n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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451n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237025
PNG
(CHEMBL4093759)
Show SMILES Fc1cnc(nc1N(CCc1ccncc1)Cc1ccc2OCOc2c1)C#N
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505n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in retina


J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50237029
PNG
(CHEMBL4097098)
Show SMILES Fc1cnc(nc1N(Cc1ccc2OCOc2c1)C1CCSCC1)C#N
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515n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development (pRED)

Curated by ChEMBL




J Med Chem 60: 2485-2497 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01881
BindingDB Entry DOI: 10.7270/Q2PV6NN3
More data for this
Ligand-Target Pair
Beta-glucuronidase (CpGUS)


(Clostridium perfringens (Firmicutes))
BDBM163640
PNG
(5,11Dimethyl3(piperazin1yl)8thia4,6diazatricyclo[7...)
Show SMILES CC1CCc2c(C1)sc1nc(C)nc(N3CCNCC3)c21
Show InChI InChI=1/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3
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540n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163645
PNG
(3[(6,8Dimethyl2oxo1Hquinolin3yl)methyl]3(2hydroxye...)
Show SMILES Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(cc3)N3CCOCC3)cc2c1
Show InChI InChI=1S/C25H30N4O3S/c1-17-13-18(2)23-19(14-17)15-20(24(31)27-23)16-29(7-10-30)25(33)26-21-3-5-22(6-4-21)28-8-11-32-12-9-28/h3-6,13-15,30H,7-12,16H2,1-2H3,(H,26,33)(H,27,31)
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610n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163641
PNG
(1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazo...)
Show SMILES Fc1cccc(c1)-c1cc2nc3CCCCc3c(N3CCNCC3)n2n1
Show InChI InChI=1S/C20H22FN5/c21-15-5-3-4-14(12-15)18-13-19-23-17-7-2-1-6-16(17)20(26(19)24-18)25-10-8-22-9-11-25/h3-5,12-13,22H,1-2,6-11H2
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670n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
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