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Compile Data Set for Download or QSAR

Found 233 hits with Last Name = 'purakkattle' and Initial = 'b'   
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))
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 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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211457
PNG
(3-(2-((R)-1-(4-sec-butylfuran-2-yl)propylamino)-3,...)
Show SMILES CCC(C)c1coc(c1)[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O |w:2.2|
Show InChI InChI=1S/C24H29N3O5/c1-6-13(3)14-11-18(32-12-14)16(7-2)25-19-20(23(30)22(19)29)26-17-10-8-9-15(21(17)28)24(31)27(4)5/h8-13,16,25-26,28H,6-7H2,1-5H3/t13?,16-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211449
PNG
((R)-3-(3,4-dioxo-2-(1-(4-(pentan-3-yl)furan-2-yl)p...)
Show SMILES CCC(CC)c1coc(c1)[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C25H31N3O5/c1-6-14(7-2)15-12-19(33-13-15)17(8-3)26-20-21(24(31)23(20)30)27-18-11-9-10-16(22(18)29)25(32)28(4)5/h9-14,17,26-27,29H,6-8H2,1-5H3/t17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211458
PNG
((R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propy...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C(C)C
Show InChI InChI=1S/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211454
PNG
((R)-3-(2-(1-(4-ethylfuran-2-yl)propylamino)-3,4-di...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(CC)co1
Show InChI InChI=1S/C22H25N3O5/c1-5-12-10-16(30-11-12)14(6-2)23-17-18(21(28)20(17)27)24-15-9-7-8-13(19(15)26)22(29)25(3)4/h7-11,14,23-24,26H,5-6H2,1-4H3/t14-/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
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 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 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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211453
PNG
((R)-3-(2-(1-(4-butylfuran-2-yl)propylamino)-3,4-di...)
Show SMILES CCCCc1coc(c1)[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C24H29N3O5/c1-5-7-9-14-12-18(32-13-14)16(6-2)25-19-20(23(30)22(19)29)26-17-11-8-10-15(21(17)28)24(31)27(3)4/h8,10-13,16,25-26,28H,5-7,9H2,1-4H3/t16-/m1/s1
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2n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211456
PNG
((R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)ethyl...)
Show SMILES CC(C)c1coc(c1)[C@@H](C)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C22H25N3O5/c1-11(2)13-9-16(30-10-13)12(3)23-17-18(21(28)20(17)27)24-15-8-6-7-14(19(15)26)22(29)25(4)5/h6-12,23-24,26H,1-5H3/t12-/m1/s1
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2n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
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
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 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
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50211458
PNG
((R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propy...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C(C)C
Show InChI InChI=1S/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1
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3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211450
PNG
((R)-3-(2-(1-(4-cyclopentylfuran-2-yl)propylamino)-...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C1CCCC1
Show InChI InChI=1S/C25H29N3O5/c1-4-17(19-12-15(13-33-19)14-8-5-6-9-14)26-20-21(24(31)23(20)30)27-18-11-7-10-16(22(18)29)25(32)28(2)3/h7,10-14,17,26-27,29H,4-6,8-9H2,1-3H3/t17-/m1/s1
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3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211462
PNG
((R)-3-(2-(cyclopropyl(4-isopropylfuran-2-yl)methyl...)
Show SMILES CC(C)c1coc(c1)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C1CC1
Show InChI InChI=1S/C24H27N3O5/c1-12(2)14-10-17(32-11-14)18(13-8-9-13)26-20-19(22(29)23(20)30)25-16-7-5-6-15(21(16)28)24(31)27(3)4/h5-7,10-13,18,25-26,28H,8-9H2,1-4H3/t18-/m1/s1
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3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
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))
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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211448
PNG
((R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)-2,2-...)
Show SMILES CC(C)c1coc(c1)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(C)C
Show InChI InChI=1S/C25H31N3O5/c1-13(2)14-11-17(33-12-14)23(25(3,4)5)27-19-18(21(30)22(19)31)26-16-10-8-9-15(20(16)29)24(32)28(6)7/h8-13,23,26-27,29H,1-7H3/t23-/m0/s1
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4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211452
PNG
((R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)-2-me...)
Show SMILES CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C(C)C
Show InChI InChI=1S/C24H29N3O5/c1-12(2)14-10-17(32-11-14)18(13(3)4)26-20-19(22(29)23(20)30)25-16-9-7-8-15(21(16)28)24(31)27(5)6/h7-13,18,25-26,28H,1-6H3/t18-/m1/s1
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4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211464
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(4-methylfuran-...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1
Show InChI InChI=1S/C21H23N3O5/c1-5-13(15-9-11(2)10-29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
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4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211459
PNG
((R)-3-(2-(1-(4-cyclohexylfuran-2-yl)propylamino)-3...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C1CCCCC1
Show InChI InChI=1S/C26H31N3O5/c1-4-18(20-13-16(14-34-20)15-9-6-5-7-10-15)27-21-22(25(32)24(21)31)28-19-12-8-11-17(23(19)30)26(33)29(2)3/h8,11-15,18,27-28,30H,4-7,9-10H2,1-3H3/t18-/m1/s1
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4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211455
PNG
((R)-3-(2-(1-(4-tert-butylfuran-2-yl)propylamino)-3...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(co1)C(C)(C)C
Show InChI InChI=1S/C24H29N3O5/c1-7-15(17-11-13(12-32-17)24(2,3)4)25-18-19(22(30)21(18)29)26-16-10-8-9-14(20(16)28)23(31)27(5)6/h8-12,15,25-26,28H,7H2,1-6H3/t15-/m1/s1
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4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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))
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 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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50200880
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 |r|
Show InChI InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211451
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(4-methylthioph...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cs1
Show InChI InChI=1S/C21H23N3O4S/c1-5-13(15-9-11(2)10-29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50200877
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylthioph...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)s1 |r|
Show InChI InChI=1S/C21H23N3O4S/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50211463
PNG
((S)-3-(3,4-dioxo-2-(2,2,2-trifluoro-1-(4-isopropyl...)
Show SMILES CC(C)c1coc(c1)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H22F3N3O5/c1-10(2)11-8-14(33-9-11)20(22(23,24)25)27-16-15(18(30)19(16)31)26-13-7-5-6-12(17(13)29)21(32)28(3)4/h5-10,20,26-27,29H,1-4H3/t20-/m0/s1
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6n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
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))
BDBM50139798
PNG
(CHEMBL3763766 | US10138212, Example 88)
Show SMILES C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12 |r|
Show InChI InChI=1/C20H16FN5O/c1-11(13-7-2-5-12-6-4-10-23-16(12)13)24-19(27)18-14-8-3-9-15(21)17(14)25-20(22)26-18/h2-11H,1H3,(H,24,27)(H2,22,25,26)/t11-/s2
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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
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139835
PNG
(CHEMBL3765424)
Show SMILES Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)NCCCCCc2ccccc2)c2cccc(F)c2n1
Show InChI InChI=1S/C31H29FN6O2/c32-25-15-8-14-24-27(25)37-31(33)38-28(24)30(40)36-18-22-13-7-12-21-17-23(19-35-26(21)22)29(39)34-16-6-2-5-11-20-9-3-1-4-10-20/h1,3-4,7-10,12-15,17,19H,2,5-6,11,16,18H2,(H,34,39)(H,36,40)(H2,33,37,38)
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6.90n/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
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50211454
PNG
((R)-3-(2-(1-(4-ethylfuran-2-yl)propylamino)-3,4-di...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(CC)co1
Show InChI InChI=1S/C22H25N3O5/c1-5-12-10-16(30-11-12)14(6-2)23-17-18(21(28)20(17)27)24-15-9-7-8-13(19(15)26)22(29)25(3)4/h7-11,14,23-24,26H,5-6H2,1-4H3/t14-/m1/s1
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7n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139806
PNG
(CHEMBL3764486 | US10138212, Example 90)
Show SMILES Nc1nc(C(=O)NCc2cccc3CCCNc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H18FN5O/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/h1-2,4-5,7-8,22H,3,6,9-10H2,(H,23,26)(H2,21,24,25)
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7.60n/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
C-X-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50211457
PNG
(3-(2-((R)-1-(4-sec-butylfuran-2-yl)propylamino)-3,...)
Show SMILES CCC(C)c1coc(c1)[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O |w:2.2|
Show InChI InChI=1S/C24H29N3O5/c1-6-13(3)14-11-18(32-12-14)16(7-2)25-19-20(23(30)22(19)29)26-17-10-8-9-15(21(17)28)24(31)27(4)5/h8-13,16,25-26,28H,6-7H2,1-5H3/t13?,16-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA


Bioorg Med Chem Lett 17: 3778-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.016
BindingDB Entry DOI: 10.7270/Q25D8RH5
More data for this
Ligand-Target Pair
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