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Compile Data Set for Download or QSAR

Found 785 hits with Last Name = 'gallo' 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
Adenosine receptor A2a


(Homo sapiens (Human))		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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 0.100n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680

J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))		BDBM50395423
PNG
(CHEMBL2165084)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29)
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 0.160n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...

J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))		BDBM50395424
PNG
(CHEMBL2165083)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(OC(=O)NCCCCCCCCCC#C)c1
Show InChI InChI=1S/C23H29N3O3/c1-2-3-4-5-6-7-8-9-10-15-25-23(28)29-21-13-11-12-20(17-21)26-16-14-19(18-26)22(24)27/h1,11-14,16-18H,3-10,15H2,(H2,24,27)(H,25,28)
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 0.180n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...

J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139771
PNG
(CHEMBL3765580 | US10138212, Example 12)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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 0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139773
PNG
(CHEMBL3765379 | US10138212, Example 101)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
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 0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139748
PNG
(CHEMBL3763717)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccc(F)cc2n1
Show InChI InChI=1S/C19H14FN5O/c20-13-6-7-14-15(9-13)24-19(21)25-17(14)18(26)23-10-12-4-1-3-11-5-2-8-22-16(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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 0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50176057
PNG
(9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine ...)
Show SMILES Cn1c(nc2c(N)ncnc12)-n1nccn1
Show InChI InChI=1S/C8H8N8/c1-15-7-5(6(9)10-4-11-7)14-8(15)16-12-2-3-13-16/h2-4H,1H3,(H2,9,10,11)
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 0.400n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX

J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))		BDBM50395421
PNG
(CHEMBL2165094)
Show SMILES Cc1cc(C(N)=O)c(o1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C25H28N2O4/c1-18-16-22(24(26)28)23(30-18)20-13-9-14-21(17-20)31-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
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 0.490n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...

J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139655
PNG
(CHEMBL3764083)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H14FN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))		BDBM50395420
PNG
(CHEMBL2165070)
Show SMILES Cc1cc(C(N)=O)c(s1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C25H28N2O3S/c1-18-16-22(24(26)28)23(31-18)20-13-9-14-21(17-20)30-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
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 0.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...

J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-25(37)31-17-6-4-16(5-7-17)23(35)32-20(14-27(40-2)11-12-27)24(36)34-13-3-10-28(15-34)21-19(33-26(38)41-28)9-8-18(29)22(21)30/h4-9,20H,3,10-15H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t20?,28-/m0/s1
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US Patent
 0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50139771
PNG
(CHEMBL3765580 | US10138212, Example 12)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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 0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rat A2A adenosine receptor

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H21ClF3N3O7S/c29-15-6-7-17-20(21(15)32)28(42-27(41)34-17)8-1-9-35(12-28)25(38)18(10-13-2-4-14(30)5-3-13)33-24(37)19-11-16(31)23(43-19)22(36)26(39)40/h2-7,11,18H,1,8-10,12H2,(H,33,37)(H,34,41)(H,39,40)/t18-,28-/m0/s1
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US Patent
 0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139765
PNG
(CHEMBL3763830 | US10138212, Example 96)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1
Show InChI InChI=1S/C19H14BrN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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 0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508614
PNG
(8-(2-{(cyclopropylmethyl)[(4- methyl-1,3-thiazol-2...)
Show SMILES Cc1csc(CN(CCc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)CC2CC2)n1
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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US Patent
 0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508706
PNG
(US11046714, Example 140 | US11046714, Example 141)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)C1CCCN(CCC(F)(F)F)C1
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 0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508593
PNG
(4-[2-(5-amino-2,2-difluoro[1,3] dioxolo[4,5-h][1,2...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCN(CC4CC4)C(=O)C3)nn12
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 0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 0.840n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA

J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508630
PNG
(US11046714, Example 72 | US11046714, Example 73)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCCC(F)(C3)C(F)(F)F)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508630
PNG
(US11046714, Example 72 | US11046714, Example 73)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCCC(F)(C3)C(F)(F)F)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508537
PNG
(8-[2-(2-cyclopropyl-6,7- dihydro[1,3]oxazolo[5,4- ...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCc4nc(oc4C3)C3CC3)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508704
PNG
(US11046714, Example 138)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)[C@@H]1CCCN(CC(F)(F)F)C1 |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508693
PNG
(8-[(3,5-dimethyl-1H-pyrazol-1-yl) methyl]-2,2-difl...)
Show SMILES Cc1cc(C)n(Cc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)n1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

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BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508611
PNG
(2,2-difluoro-8-(2-{[1- (trifluoromethyl)cyclobutyl...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCNC3(CCC3)C(F)(F)F)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50139653
PNG
(CHEMBL3765818)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
Show InChI InChI=1S/C19H15N5O/c20-19-23-15-9-2-1-8-14(15)17(24-19)18(25)22-11-13-6-3-5-12-7-4-10-21-16(12)13/h1-10H,11H2,(H,22,25)(H2,20,23,24)
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 1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508689
PNG
(2,2-difluoro-8-({[1-(trifluoromethyl) cyclobutyl]a...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CNC3(CCC3)C(F)(F)F)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508599
PNG
(4-[2-(5-amino-2,2-difluoro[1,3] dioxolo[4,5-h][1,2...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCN(C(=O)C3)c3cccc(F)c3)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508553
PNG
(8-{2-[(2R)-4,4-difluoro-2- methylpyrrolidin-1-yl]e...)
Show SMILES C[C@@H]1CC(F)(F)CN1CCc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1 |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))		BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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 1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...

J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508625
PNG
((R or S)-8-[2-(3,3-difluoro-2- methylpiperidin-1-y...)
Show SMILES C[C@H]1N(CCc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)CCCC1(F)F |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508710
PNG
((R or S)-8-[1-(3,5-difluorophenyl) piperidin-3-yl]...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)C1CCCN(C1)c1cc(F)cc(F)c1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508708
PNG
(US11046714, Example 142 | US11046714, Example 143)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)C1CCCN(C1)c1cccc(F)c1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508651
PNG
(8-[(2R or 2S)-2-(5,7-dihydro-6H- pyrrolo[3,4-b]pyr...)
Show SMILES CC(Cc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1)N1Cc2cccnc2C1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508638
PNG
(2,2-difluoro-8-[(2R)-2-(2-methyl- 6,7-dihydro[1,3]...)
Show SMILES C[C@H](Cc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1)N1CCc2nc(C)oc2C1 |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50139830
PNG
(CHEMBL3763374)
Show SMILES COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
Show InChI InChI=1S/C20H16FN5O2/c1-28-15-8-9-23-16-11(4-2-5-12(15)16)10-24-19(27)18-13-6-3-7-14(21)17(13)25-20(22)26-18/h2-9H,10H2,1H3,(H,24,27)(H2,22,25,26)
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 1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rat A2A adenosine receptor

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50139655
PNG
(CHEMBL3764083)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H14FN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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 1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to rat A2A adenosine receptor

Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508636
PNG
(8-[(2R)-2-(5,8-dihydro-1,7- naphthyridin-7(6H)-yl)...)
Show SMILES C[C@H](Cc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1)N1CCc2cccnc2C1 |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508691
PNG
(8-({(cyclopropylmethyl)[(4-methyl-1,3- thiazol-2-y...)
Show SMILES Cc1csc(CN(CC2CC2)Cc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)n1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508678
PNG
(2,2-difluoro-8-{[3-fluoro-3- (trifluoromethyl)azet...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CN3CC(F)(C3)C(F)(F)F)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508675
PNG
(2,2-difluoro-8-[(3-fluoro-3- methylazetidin-1-yl)m...)
Show SMILES CC1(F)CN(Cc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)C1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508552
PNG
(8-[2-(3,3-difluoropyrrolidin-1- yl)ethyl]-2,2-difl...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CCC(F)(F)C3)nn12
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508547
PNG
(2,2-difluoro-8-{2-[(2R,4S)-4- fluoro-2-methylpyrro...)
Show SMILES C[C@@H]1C[C@H](F)CN1CCc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1 |r|
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508616
PNG
(8-(2-{(cyclopropylmethyl)[(2- methyl-1,3-thiazol-5...)
Show SMILES Cc1ncc(CN(CCc2nc3c4ccc5OC(F)(F)Oc5c4nc(N)n3n2)CC2CC2)s1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508535
PNG
(2,2-difluoro-8-[2-(2-methyl-6,7- dihydro[1,3]oxazo...)
Show SMILES Cc1nc2CCN(CCc3nc4c5ccc6OC(F)(F)Oc6c5nc(N)n4n3)Cc2o1
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The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508587
PNG
(2,2-difluoro-8-{2-[(2R)-2- methyl-4-(2-methyl-1,3-...)
Show SMILES C[C@@H]1CN(CCN1CCc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1)c1cnc(C)s1 |r|
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US Patent
 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508705
PNG
(US11046714, Example 139)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1 |r|
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UniChem
US Patent
 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508642
PNG
(2,2-difluoro-8-[(2R)-2-(2-methyl- 6,7-dihydro[1,3]...)
Show SMILES C[C@H](Cc1nc2c3ccc4OC(F)(F)Oc4c3nc(N)n2n1)N1CCc2sc(C)nc2C1 |r|
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508542
PNG
(8-[2-(3-cyclopropyl-3- fluoroazetidin-1-yl)ethyl]-...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3CC(F)(C3)C3CC3)nn12
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM508551
PNG
(8-{2-[(3S,4S)-3,4- difluoropyrrolidin-1-yl]ethyl}-...)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(CCN3C[C@H](F)[C@@H](F)C3)nn12 |r|
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
The following table shows representative data for the compounds of the Examples as A2a receptor antagonists as determined by a competition binding as...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T2C
More data for this
Ligand-Target Pair
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