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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50044477   
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 A2a


(Homo sapiens (human))
BDBM50018688
PNG
(CHEMBL3291301)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(Br)n(CC#C)c2n1
Show InChI InChI=1S/C16H18BrN5/c1-3-5-6-7-8-9-10-12-19-14(18)13-15(20-12)22(11-4-2)16(17)21-13/h2H,3,5-8,11H2,1H3,(H2,18,19,20)
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0.560n/an/an/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells after 90 mins


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018697
PNG
(CHEMBL3291310)
Show SMILES Nc1nc(nc2n(CC#C)c(nc12)-c1ccco1)C#CC1(O)CCCCC1
Show InChI InChI=1S/C20H19N5O2/c1-2-12-25-18(14-7-6-13-27-14)24-16-17(21)22-15(23-19(16)25)8-11-20(26)9-4-3-5-10-20/h1,6-7,13,26H,3-5,9-10,12H2,(H2,21,22,23)
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n/an/a 0.400n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018695
PNG
(CHEMBL3291308)
Show SMILES Nc1nc(nc2n(CC#C)c(Br)nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C16H16BrN5O/c1-2-10-22-14-12(21-15(22)17)13(18)19-11(20-14)6-9-16(23)7-4-3-5-8-16/h1,23H,3-5,7-8,10H2,(H2,18,19,20)
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n/an/a 0.5n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018693
PNG
(CHEMBL3291306)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(-n3nccn3)n(CC#C)c2n1
Show InChI InChI=1S/C18H20N8/c1-3-5-6-7-8-9-10-14-22-16(19)15-17(23-14)25(13-4-2)18(24-15)26-20-11-12-21-26/h2,11-12H,3,5-8,13H2,1H3,(H2,19,22,23)
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n/an/a 1.90n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018696
PNG
(CHEMBL3291309)
Show SMILES Nc1nc(nc2n(CC#C)c(Cl)nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C16H16ClN5O/c1-2-10-22-14-12(21-15(22)17)13(18)19-11(20-14)6-9-16(23)7-4-3-5-8-16/h1,23H,3-5,7-8,10H2,(H2,18,19,20)
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n/an/a 3n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018692
PNG
(CHEMBL3291305)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(-c3ccco3)n(CC#C)c2n1
Show InChI InChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23)
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n/an/a 3.60n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018688
PNG
(CHEMBL3291301)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(Br)n(CC#C)c2n1
Show InChI InChI=1S/C16H18BrN5/c1-3-5-6-7-8-9-10-12-19-14(18)13-15(20-12)22(11-4-2)16(17)21-13/h2H,3,5-8,11H2,1H3,(H2,18,19,20)
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n/an/a 5.10n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018689
PNG
(CHEMBL3291302)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(Cl)n(CC#C)c2n1
Show InChI InChI=1S/C16H18ClN5/c1-3-5-6-7-8-9-10-12-19-14(18)13-15(20-12)22(11-4-2)16(17)21-13/h2H,3,5-8,11H2,1H3,(H2,18,19,20)
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n/an/a 6n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018691
PNG
(CHEMBL3291304)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(-c3cccc(F)c3)n(CC#C)c2n1
Show InChI InChI=1S/C22H22FN5/c1-3-5-6-7-8-9-13-18-25-20(24)19-22(26-18)28(14-4-2)21(27-19)16-11-10-12-17(23)15-16/h2,10-12,15H,3,5-8,14H2,1H3,(H2,24,25,26)
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n/an/a 23n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018690
PNG
(CHEMBL3291303)
Show SMILES CCCCCCC#Cc1nc(N)c2nc(-c3ccccc3)n(CC#C)c2n1
Show InChI InChI=1S/C22H23N5/c1-3-5-6-7-8-12-15-18-24-20(23)19-22(25-18)27(16-4-2)21(26-19)17-13-10-9-11-14-17/h2,9-11,13-14H,3,5-8,16H2,1H3,(H2,23,24,25)
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n/an/a 76n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018694
PNG
(CHEMBL3291307)
Show SMILES Nc1nc(nc2n(CC#C)cnc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C16H17N5O/c1-2-10-21-11-18-13-14(17)19-12(20-15(13)21)6-9-16(22)7-4-3-5-8-16/h1,11,22H,3-5,7-8,10H2,(H2,17,19,20)
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n/an/a 97n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018683
PNG
(CHEMBL3291296)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CC#C)c2n1
Show InChI InChI=1S/C16H19N5/c1-3-5-6-7-8-9-10-13-19-15(17)14-16(20-13)21(11-4-2)12-18-14/h2,12H,3,5-8,11H2,1H3,(H2,17,19,20)
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n/an/a 200n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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n/an/a 228n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018680
PNG
(CHEMBL3291293)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CC)c2n1
Show InChI InChI=1S/C15H21N5/c1-3-5-6-7-8-9-10-12-18-14(16)13-15(19-12)20(4-2)11-17-13/h11H,3-8H2,1-2H3,(H2,16,18,19)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018679
PNG
(CHEMBL3291292)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(C)c2n1
Show InChI InChI=1S/C14H19N5/c1-3-4-5-6-7-8-9-11-17-13(15)12-14(18-11)19(2)10-16-12/h10H,3-7H2,1-2H3,(H2,15,17,18)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018686
PNG
(CHEMBL3291299)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C18H25N5/c1-2-3-4-5-6-7-12-15-21-17(19)16-18(22-15)23(13-20-16)14-10-8-9-11-14/h13-14H,2-6,8-11H2,1H3,(H2,19,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018685
PNG
(CHEMBL3291298)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CCO)c2n1
Show InChI InChI=1S/C15H21N5O/c1-2-3-4-5-6-7-8-12-18-14(16)13-15(19-12)20(9-10-21)11-17-13/h11,21H,2-6,9-10H2,1H3,(H2,16,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018684
PNG
(CHEMBL3291297)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CC#N)c2n1
Show InChI InChI=1S/C15H18N6/c1-2-3-4-5-6-7-8-12-19-14(17)13-15(20-12)21(10-9-16)11-18-13/h11H,2-6,10H2,1H3,(H2,17,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018682
PNG
(CHEMBL3291295)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CC=C)c2n1
Show InChI InChI=1S/C16H21N5/c1-3-5-6-7-8-9-10-13-19-15(17)14-16(20-13)21(11-4-2)12-18-14/h4,12H,2-3,5-8,11H2,1H3,(H2,17,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018681
PNG
(CHEMBL3291294)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(CCC)c2n1
Show InChI InChI=1S/C16H23N5/c1-3-5-6-7-8-9-10-13-19-15(17)14-16(20-13)21(11-4-2)12-18-14/h12H,3-8,11H2,1-2H3,(H2,17,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018687
PNG
(CHEMBL3291300)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn(Cc3ccccc3)c2n1
Show InChI InChI=1S/C20H23N5/c1-2-3-4-5-6-10-13-17-23-19(21)18-20(24-17)25(15-22-18)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,14H2,1H3,(H2,21,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Yamasa Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...


Bioorg Med Chem 22: 3072-82 (2014)


Article DOI: 10.1016/j.bmc.2014.04.041
BindingDB Entry DOI: 10.7270/Q2348MXH
More data for this
Ligand-Target Pair