BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'mestres' and Initial = 'j'   
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


(Homo sapiens (Human))
BDBM50415880
PNG
(CHEMBL1097489)
Show SMILES CCn1n2c(nc(O)c2c2ccccc2c1=O)-c1cccc(OCC=C)c1
Show InChI InChI=1S/C21H19N3O3/c1-3-12-27-15-9-7-8-14(13-15)19-22-20(25)18-16-10-5-6-11-17(16)21(26)23(4-2)24(18)19/h3,5-11,13,25H,1,4,12H2,2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15.8n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
MMDB
PDB
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386103
PNG
(CHEMBL1990267)
Show SMILES COc1cccc2cc(C(N)=O)c(=N)oc12
Show InChI InChI=1S/C11H10N2O3/c1-15-8-4-2-3-6-5-7(10(12)14)11(13)16-9(6)8/h2-5,13H,1H3,(H2,12,14)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
79.4n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
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))
BDBM50386110
PNG
(CHEMBL2042073)
Show SMILES COc1cccc2cc(C(=O)NCCc3ccc(O)cc3)c(=N)oc12
Show InChI InChI=1S/C19H18N2O4/c1-24-16-4-2-3-13-11-15(18(20)25-17(13)16)19(23)21-10-9-12-5-7-14(22)8-6-12/h2-8,11,20,22H,9-10H2,1H3,(H,21,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
126n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50415880
PNG
(CHEMBL1097489)
Show SMILES CCn1n2c(nc(O)c2c2ccccc2c1=O)-c1cccc(OCC=C)c1
Show InChI InChI=1S/C21H19N3O3/c1-3-12-27-15-9-7-8-14(13-15)19-22-20(25)18-16-10-5-6-11-17(16)21(26)23(4-2)24(18)19/h3,5-11,13,25H,1,4,12H2,2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
158n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NSCA-induced decrease in cAM...


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386103
PNG
(CHEMBL1990267)
Show SMILES COc1cccc2cc(C(N)=O)c(=N)oc12
Show InChI InChI=1S/C11H10N2O3/c1-15-8-4-2-3-6-5-7(10(12)14)11(13)16-9(6)8/h2-5,13H,1H3,(H2,12,14)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
316n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50415879
PNG
(CHEMBL1099202)
Show SMILES Cc1ccc(cc1)-c1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-20-11-16-18(22-17)23(19(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
316n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by beta scintillation counting


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386106
PNG
(CHEMBL2042091)
Show SMILES COC(=O)C(=C\c1cccc(OC)c1O)\C#N
Show InChI InChI=1S/C12H11NO4/c1-16-10-5-3-4-8(11(10)14)6-9(7-13)12(15)17-2/h3-6,14H,1-2H3/b9-6+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
316n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386113
PNG
(CHEMBL2042061)
Show SMILES COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
Show InChI InChI=1S/C32H38N6O6/c1-41-25-9-3-7-21-19-23(29(33)43-27(21)25)31(39)35-11-5-13-37-15-17-38(18-16-37)14-6-12-36-32(40)24-20-22-8-4-10-26(42-2)28(22)44-30(24)34/h3-4,7-10,19-20,33-34H,5-6,11-18H2,1-2H3,(H,35,39)(H,36,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
316n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386105
PNG
(CHEMBL2042058)
Show SMILES COc1cccc2cc(C(=O)NC3CCCC3)c(=N)oc12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-4-5-10-9-12(15(17)21-14(10)13)16(19)18-11-6-2-3-7-11/h4-5,8-9,11,17H,2-3,6-7H2,1H3,(H,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
398n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50386103
PNG
(CHEMBL1990267)
Show SMILES COc1cccc2cc(C(N)=O)c(=N)oc12
Show InChI InChI=1S/C11H10N2O3/c1-15-8-4-2-3-6-5-7(10(12)14)11(13)16-9(6)8/h2-5,13H,1H3,(H2,12,14)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
398n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386115
PNG
(CHEMBL2042059)
Show SMILES COc1cccc2cc(C(=O)NC3CCCCC3)c(=N)oc12
Show InChI InChI=1S/C17H20N2O3/c1-21-14-9-5-6-11-10-13(16(18)22-15(11)14)17(20)19-12-7-3-2-4-8-12/h5-6,9-10,12,18H,2-4,7-8H2,1H3,(H,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
398n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386117
PNG
(CHEMBL2042062)
Show SMILES COc1cccc2cc(C(=O)NCCCOCCCCOCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
Show InChI InChI=1S/C32H38N4O8/c1-39-25-11-5-9-21-19-23(29(33)43-27(21)25)31(37)35-13-7-17-41-15-3-4-16-42-18-8-14-36-32(38)24-20-22-10-6-12-26(40-2)28(22)44-30(24)34/h5-6,9-12,19-20,33-34H,3-4,7-8,13-18H2,1-2H3,(H,35,37)(H,36,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
398n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386112
PNG
(CHEMBL2042060)
Show SMILES COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
Show InChI InChI=1S/C25H24N4O6/c1-32-18-8-3-6-14-12-16(22(26)34-20(14)18)24(30)28-10-5-11-29-25(31)17-13-15-7-4-9-19(33-2)21(15)35-23(17)27/h3-4,6-9,12-13,26-27H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
398n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386104
PNG
(CHEMBL2042077)
Show SMILES COCCNC(=O)c1cc2cccc(OC)c2oc1=N
Show InChI InChI=1S/C14H16N2O4/c1-18-7-6-16-14(17)10-8-9-4-3-5-11(19-2)12(9)20-13(10)15/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
501n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386111
PNG
(CHEMBL2042072)
Show SMILES COc1cccc2cc(C(=O)NCC(O)c3ccccc3)c(=N)oc12
Show InChI InChI=1S/C19H18N2O4/c1-24-16-9-5-8-13-10-14(18(20)25-17(13)16)19(23)21-11-15(22)12-6-3-2-4-7-12/h2-10,15,20,22H,11H2,1H3,(H,21,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
501n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50415879
PNG
(CHEMBL1099202)
Show SMILES Cc1ccc(cc1)-c1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-20-11-16-18(22-17)23(19(24)21-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
501n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NSCA-induced decrease in cAM...


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386107
PNG
(CHEMBL2042081)
Show SMILES COc1cccc2cc(C(=O)Nc3c(ncn3-c3ccc(F)cc3)C#N)c(=N)oc12
Show InChI InChI=1S/C21H14FN5O3/c1-29-17-4-2-3-12-9-15(19(24)30-18(12)17)21(28)26-20-16(10-23)25-11-27(20)14-7-5-13(22)6-8-14/h2-9,11,24H,1H3,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
631n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386110
PNG
(CHEMBL2042073)
Show SMILES COc1cccc2cc(C(=O)NCCc3ccc(O)cc3)c(=N)oc12
Show InChI InChI=1S/C19H18N2O4/c1-24-16-4-2-3-13-11-15(18(20)25-17(13)16)19(23)21-10-9-12-5-7-14(22)8-6-12/h2-8,11,20,22H,9-10H2,1H3,(H,21,23)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
631n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386118
PNG
(CHEMBL2042074)
Show SMILES COc1cccc2cc(C(=O)NCCCO)c(=N)oc12
Show InChI InChI=1S/C14H16N2O4/c1-19-11-5-2-4-9-8-10(13(15)20-12(9)11)14(18)16-6-3-7-17/h2,4-5,8,15,17H,3,6-7H2,1H3,(H,16,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
631n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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 A2b


(Homo sapiens (Human))
BDBM50386111
PNG
(CHEMBL2042072)
Show SMILES COc1cccc2cc(C(=O)NCC(O)c3ccccc3)c(=N)oc12
Show InChI InChI=1S/C19H18N2O4/c1-24-16-9-5-8-13-10-14(18(20)25-17(13)16)19(23)21-11-15(22)12-6-3-2-4-7-12/h2-10,15,20,22H,11H2,1H3,(H,21,23)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386108
PNG
(CHEMBL2042076)
Show SMILES COc1cccc2cc(C(=O)NCCO)c(=N)oc12
Show InChI InChI=1S/C13H14N2O4/c1-18-10-4-2-3-8-7-9(12(14)19-11(8)10)13(17)15-5-6-16/h2-4,7,14,16H,5-6H2,1H3,(H,15,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386116
PNG
(CHEMBL2042080)
Show SMILES COc1cccc2cc(C(=O)Nc3c(ncn3-c3ccccc3)C#N)c(=N)oc12
Show InChI InChI=1S/C21H15N5O3/c1-28-17-9-5-6-13-10-15(19(23)29-18(13)17)21(27)25-20-16(11-22)24-12-26(20)14-7-3-2-4-8-14/h2-10,12,23H,1H3,(H,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386109
PNG
(CHEMBL2042075)
Show SMILES COc1cccc2cc(C(=O)NCCCCCO)c(=N)oc12
Show InChI InChI=1S/C16H20N2O4/c1-21-13-7-5-6-11-10-12(15(17)22-14(11)13)16(20)18-8-3-2-4-9-19/h5-7,10,17,19H,2-4,8-9H2,1H3,(H,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386106
PNG
(CHEMBL2042091)
Show SMILES COC(=O)C(=C\c1cccc(OC)c1O)\C#N
Show InChI InChI=1S/C12H11NO4/c1-16-10-5-3-4-8(11(10)14)6-9(7-13)12(15)17-2/h3-6,14H,1-2H3/b9-6+
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386109
PNG
(CHEMBL2042075)
Show SMILES COc1cccc2cc(C(=O)NCCCCCO)c(=N)oc12
Show InChI InChI=1S/C16H20N2O4/c1-21-13-7-5-6-11-10-12(15(17)22-14(11)13)16(20)18-8-3-2-4-9-19/h5-7,10,17,19H,2-4,8-9H2,1H3,(H,18,20)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.26E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50386114
PNG
(CHEMBL2042069)
Show SMILES CCOC(CNC(=O)c1cc2cccc(OC)c2oc1=N)OCC
Show InChI InChI=1S/C17H22N2O5/c1-4-22-14(23-5-2)10-19-17(20)12-9-11-7-6-8-13(21-3)15(11)24-16(12)18/h6-9,14,18H,4-5,10H2,1-3H3,(H,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.58E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50415878
PNG
(CHEMBL1095872)
Show SMILES NC(=O)c1nc(-c2ccccc2O)n2CN(C(=N)c12)c1ccc(O)cc1
Show InChI InChI=1S/C18H15N5O3/c19-16-15-14(17(20)26)21-18(12-3-1-2-4-13(12)25)23(15)9-22(16)10-5-7-11(24)8-6-10/h1-8,19,24-25H,9H2,(H2,20,26)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.58E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50415878
PNG
(CHEMBL1095872)
Show SMILES NC(=O)c1nc(-c2ccccc2O)n2CN(C(=N)c12)c1ccc(O)cc1
Show InChI InChI=1S/C18H15N5O3/c19-16-15-14(17(20)26)21-18(12-3-1-2-4-13(12)25)23(15)9-22(16)10-5-7-11(24)8-6-10/h1-8,19,24-25H,9H2,(H2,20,26)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NSCA-induced cAMP accumulation pre-incubated ...


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50386113
PNG
(CHEMBL2042061)
Show SMILES COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
Show InChI InChI=1S/C32H38N6O6/c1-41-25-9-3-7-21-19-23(29(33)43-27(21)25)31(39)35-11-5-13-37-15-17-38(18-16-37)14-6-12-36-32(40)24-20-22-8-4-10-26(42-2)28(22)44-30(24)34/h3-4,7-10,19-20,33-34H,5-6,11-18H2,1-2H3,(H,35,39)(H,36,40)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.51E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50386106
PNG
(CHEMBL2042091)
Show SMILES COC(=O)C(=C\c1cccc(OC)c1O)\C#N
Show InChI InChI=1S/C12H11NO4/c1-16-10-5-3-4-8(11(10)14)6-9(7-13)12(15)17-2/h3-6,14H,1-2H3/b9-6+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.51E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50415881
PNG
(CHEMBL1097859)
Show SMILES Cc1ccc(cc1)-c1nc(C(=O)Nc2ccccn2)c2CCCCCn12
Show InChI InChI=1S/C21H22N4O/c1-15-9-11-16(12-10-15)20-24-19(17-7-3-2-6-14-25(17)20)21(26)23-18-8-4-5-13-22-18/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.51E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50415881
PNG
(CHEMBL1097859)
Show SMILES Cc1ccc(cc1)-c1nc(C(=O)Nc2ccccn2)c2CCCCCn12
Show InChI InChI=1S/C21H22N4O/c1-15-9-11-16(12-10-15)20-24-19(17-7-3-2-6-14-25(17)20)21(26)23-18-8-4-5-13-22-18/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,23,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.16E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by beta scintillation counting


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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 A1


(Homo sapiens (Human))
BDBM50386105
PNG
(CHEMBL2042058)
Show SMILES COc1cccc2cc(C(=O)NC3CCCC3)c(=N)oc12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-4-5-10-9-12(15(17)21-14(10)13)16(19)18-11-6-2-3-7-11/h4-5,8-9,11,17H,2-3,6-7H2,1H3,(H,18,19)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.16E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Nischarin


(Homo sapiens (Human))
BDBM50399449
PNG
(CHEMBL2179395)
Show SMILES CN(C)C(CN)c1ccccc1Cl
Show InChI InChI=1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
5.20E+3n/an/an/an/an/an/an/an/a



IMIM-Hospital del Mar Research Institute and University Pompeu Fabra

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to imidazole receptor 1


J Med Chem 55: 9838-46 (2012)


Article DOI: 10.1021/jm301055g
BindingDB Entry DOI: 10.7270/Q2VM4DDF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50386104
PNG
(CHEMBL2042077)
Show SMILES COCCNC(=O)c1cc2cccc(OC)c2oc1=N
Show InChI InChI=1S/C14H16N2O4/c1-18-7-6-16-14(17)10-8-9-4-3-5-11(19-2)12(9)20-13(10)15/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.31E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50415881
PNG
(CHEMBL1097859)
Show SMILES Cc1ccc(cc1)-c1nc(C(=O)Nc2ccccn2)c2CCCCCn12
Show InChI InChI=1S/C21H22N4O/c1-15-9-11-16(12-10-15)20-24-19(17-7-3-2-6-14-25(17)20)21(26)23-18-8-4-5-13-22-18/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.94E+3n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NSCA-induced cAMP accumulation pre-incubated for...


Bioorg Med Chem 18: 3043-52 (2010)


Article DOI: 10.1016/j.bmc.2010.03.048
BindingDB Entry DOI: 10.7270/Q20V8F13
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386112
PNG
(CHEMBL2042060)
Show SMILES COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
Show InChI InChI=1S/C25H24N4O6/c1-32-18-8-3-6-14-12-16(22(26)34-20(14)18)24(30)28-10-5-11-29-25(31)17-13-15-7-4-9-19(33-2)21(15)35-23(17)27/h3-4,6-9,12-13,26-27H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386113
PNG
(CHEMBL2042061)
Show SMILES COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
Show InChI InChI=1S/C32H38N6O6/c1-41-25-9-3-7-21-19-23(29(33)43-27(21)25)31(39)35-11-5-13-37-15-17-38(18-16-37)14-6-12-36-32(40)24-20-22-8-4-10-26(42-2)28(22)44-30(24)34/h3-4,7-10,19-20,33-34H,5-6,11-18H2,1-2H3,(H,35,39)(H,36,40)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50386115
PNG
(CHEMBL2042059)
Show SMILES COc1cccc2cc(C(=O)NC3CCCCC3)c(=N)oc12
Show InChI InChI=1S/C17H20N2O3/c1-21-14-9-5-6-11-10-13(16(18)22-15(11)14)17(20)19-12-7-3-2-4-8-12/h5-6,9-10,12,18H,2-4,7-8H2,1H3,(H,19,20)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+4n/an/an/an/an/an/an/an/a



Universidade do Minho

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting


Eur J Med Chem 54: 303-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.009
BindingDB Entry DOI: 10.7270/Q2930V6G
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50417683
PNG
(CHEMBL1643573)
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-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay


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
Displayed 1 to 50 (of 86 total )  |  Next  |  Last  >>
Jump to: