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Compile Data Set for Download or QSAR

Found 567 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)
Anandamide amidohydrolase


(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
Anandamide amidohydrolase


(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)


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)


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)


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
Anandamide amidohydrolase


(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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(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
Adenosine Receptors A2a (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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
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|
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US Patent
0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
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|
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0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
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|
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0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
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))
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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(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 Receptors A2a (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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139817
PNG
(CHEMBL3765164)
Show SMILES Nc1nc(C(=O)NCc2cccc3CNC(=O)c23)c2cccc(F)c2n1
Show InChI InChI=1S/C18H14FN5O2/c19-12-6-2-5-11-14(12)23-18(20)24-15(11)17(26)22-8-10-4-1-3-9-7-21-16(25)13(9)10/h1-6H,7-8H2,(H,21,25)(H,22,26)(H2,20,23,24)
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1.80n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
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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2.20n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139767
PNG
(CHEMBL3763199 | US10138212, Example 92)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(c2n1)C(F)(F)F
Show InChI InChI=1S/C20H14F3N5O/c21-20(22,23)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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2.30n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289844
PNG
(3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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2.30 -49.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
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|
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2.52 -49.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


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


(Homo sapiens (Human))
BDBM50139838
PNG
(CHEMBL3763514)
Show SMILES Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N2CCN(CC2)c2ccccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C29H25FN8O2/c30-22-8-4-7-21-25(22)35-29(31)36-26(21)27(39)34-16-19-6-3-5-18-15-20(17-33-24(18)19)28(40)38-13-11-37(12-14-38)23-9-1-2-10-32-23/h1-10,15,17H,11-14,16H2,(H,34,39)(H2,31,35,36)
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2.70n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289795
PNG
(Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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2.82 -48.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


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


(Rattus norvegicus (rat))
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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2.90n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50139752
PNG
(CHEMBL3764434 | US10138212, Example 91)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
Show InChI InChI=1S/C19H14ClN5O/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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2.90n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139752
PNG
(CHEMBL3764434 | US10138212, Example 91)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
Show InChI InChI=1S/C19H14ClN5O/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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3n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139815
PNG
(CHEMBL3764687)
Show SMILES CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
Show InChI InChI=1S/C19H17FN6O/c1-2-26-10-23-15-11(5-3-8-14(15)26)9-22-18(27)17-12-6-4-7-13(20)16(12)24-19(21)25-17/h3-8,10H,2,9H2,1H3,(H,22,27)(H2,21,24,25)
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3.10n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139766
PNG
(CHEMBL3764070)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(I)c2n1
Show InChI InChI=1S/C19H14IN5O/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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3.10n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289853
PNG
(2-(1H-tetrazol-5-yl)ethyl (4-(((S)-1-((R)-6-chloro...)
Show SMILES Fc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OCCc3nnn[nH]3)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c32)cc1 |r|
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3.22 -48.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


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


(Homo sapiens (Human))
BDBM50176055
PNG
(9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6...)
Show SMILES CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
Show InChI InChI=1S/C13H18N8/c1-3-4-5-6-9-17-11(14)10-12(18-9)20(2)13(19-10)21-15-7-8-16-21/h7-8H,3-6H2,1-2H3,(H2,14,17,18)
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3.30n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139777
PNG
(CHEMBL3764260)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)c(F)cc2n1
Show InChI InChI=1S/C19H13F2N5O/c20-13-7-12-15(8-14(13)21)25-19(22)26-17(12)18(27)24-9-11-4-1-3-10-5-2-6-23-16(10)11/h1-8H,9H2,(H,24,27)(H2,22,25,26)
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3.60n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM82038
PNG
(Alloxazine | CAS_490-59-5 | CHEMBL68500 | NSC_9925...)
Show SMILES O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1
Show InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
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3.80n/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 A2b receptor expressed in HEK293 cells using 5 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
Coagulation factor XI


(Homo sapiens (Human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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4.21 -47.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


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


(Homo sapiens (Human))
BDBM50139836
PNG
(CHEMBL3763969)
Show SMILES Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N2CCCc3ccccc23)c2cccc(F)c2n1
Show InChI InChI=1S/C29H23FN6O2/c30-22-11-4-10-21-25(22)34-29(31)35-26(21)27(37)33-15-19-8-3-7-18-14-20(16-32-24(18)19)28(38)36-13-5-9-17-6-1-2-12-23(17)36/h1-4,6-8,10-12,14,16H,5,9,13,15H2,(H,33,37)(H2,31,34,35)
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4.40n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139751
PNG
(CHEMBL3764467)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)ccc2n1
Show InChI InChI=1S/C19H14FN5O/c20-13-6-7-15-14(9-13)17(25-19(21)24-15)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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4.40n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176059
PNG
(9-Methyl-2-phenethyl-8-[1,2,3]triazol-2-yl-9H-puri...)
Show SMILES Cn1c(nc2c(N)nc(CCc3ccccc3)nc12)-n1nccn1
Show InChI InChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21)
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4.70n/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
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50395427
PNG
(CHEMBL2165073)
Show SMILES Cc1oc(cc1C(N)=O)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C25H28N2O4/c1-18-22(24(26)28)17-23(30-18)20-13-9-14-21(16-20)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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4.80n/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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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4.80n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139837
PNG
(CHEMBL3764598)
Show SMILES COCCOc1ccc(cc1)N1CCN(CC1)C(=O)c1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc2c1
Show InChI InChI=1S/C33H32FN7O4/c1-44-16-17-45-25-10-8-24(9-11-25)40-12-14-41(15-13-40)32(43)23-18-21-4-2-5-22(28(21)36-20-23)19-37-31(42)30-26-6-3-7-27(34)29(26)38-33(35)39-30/h2-11,18,20H,12-17,19H2,1H3,(H,37,42)(H2,35,38,39)
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4.80n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50139817
PNG
(CHEMBL3765164)
Show SMILES Nc1nc(C(=O)NCc2cccc3CNC(=O)c23)c2cccc(F)c2n1
Show InChI InChI=1S/C18H14FN5O2/c19-12-6-2-5-11-14(12)23-18(20)24-15(11)17(26)22-8-10-4-1-3-9-7-21-16(25)13(9)10/h1-6H,7-8H2,(H,21,25)(H,22,26)(H2,20,23,24)
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysi...


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


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139778
PNG
(CHEMBL3764613)
Show SMILES Nc1nc(C(=O)NCc2ccccc2)c2cccc(F)c2n1
Show InChI InChI=1S/C16H13FN4O/c17-12-8-4-7-11-13(12)20-16(18)21-14(11)15(22)19-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,19,22)(H2,18,20,21)
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5.40n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(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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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysi...


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


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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6.5n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176058
PNG
(2-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-...)
Show SMILES CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
Show InChI InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
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6.60n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139776
PNG
(CHEMBL3764338)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(Cl)cc(Cl)c2n1
Show InChI InChI=1S/C19H13Cl2N5O/c20-12-7-13-16(14(21)8-12)25-19(22)26-17(13)18(27)24-9-11-4-1-3-10-5-2-6-23-15(10)11/h1-8H,9H2,(H,24,27)(H2,22,25,26)
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6.60n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139820
PNG
(CHEMBL3765268 | US10138212, Example 89)
Show SMILES Nc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H14FN5O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)23-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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6.70n/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)


BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
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