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Compile Data Set for Download or QSAR

Found 620 hits with Last Name = 'schmitt' and Initial = 's'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130563
PNG
((3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphe...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50130563
PNG
((3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphe...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000780
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
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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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358171
PNG
(CHEMBL1921847)
Show SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1 |r|
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50062533
PNG
(CHEMBL3397594)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF |r|
Show InChI InChI=1S/C31H44FN3O3/c1-21(2)28(20-34-14-11-31(4,22(3)18-34)25-7-5-8-26(36)17-25)33-30(38)29-16-23-9-10-27(37)15-24(23)19-35(29)13-6-12-32/h5,7-10,15,17,21-22,28-29,36-37H,6,11-14,16,18-20H2,1-4H3,(H,33,38)/t22-,28+,29+,31+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Antagonist activity at kappa opioid receptor (unknown origin)


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147665
PNG
(CHEMBL112773 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-14(19)23-15(8-10)20-16(21-23)12-4-5-13(18)26-12/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m1/s1
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147656
PNG
(CHEMBL113967 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O2/c1-10-4-2-3-7-22(10)17(24)11-8-14(19)23-15(9-11)20-16(21-23)12-5-6-13(18)25-12/h5-6,8-10H,2-4,7,19H2,1H3
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147651
PNG
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CN(C)C(=O)CN(C)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C16H17BrN6O3/c1-21(2)14(24)8-22(3)16(25)9-6-12(18)23-13(7-9)19-15(20-23)10-4-5-11(17)26-10/h4-7H,8,18H2,1-3H3
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147655
PNG
(CHEMBL323945 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCN(C1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O2/c1-10-3-2-6-22(9-10)17(24)11-7-14(19)23-15(8-11)20-16(21-23)12-4-5-13(18)25-12/h4-5,7-8,10H,2-3,6,9,19H2,1H3
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147647
PNG
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CCN(CC)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147669
PNG
(CHEMBL110074 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C16H16BrN5O2/c1-9-3-2-6-21(9)16(23)10-7-13(18)22-14(8-10)19-15(20-22)11-4-5-12(17)24-11/h4-5,7-9H,2-3,6,18H2,1H3
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147672
PNG
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CCN(CCc1ccccn1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C20H19BrN6O2/c1-2-26(10-8-14-5-3-4-9-23-14)20(28)13-11-17(22)27-18(12-13)24-19(25-27)15-6-7-16(21)29-15/h3-7,9,11-12H,2,8,10,22H2,1H3
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50130563
PNG
((3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphe...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
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4n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Antagonist activity at kappa opioid receptor (unknown origin)


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147644
PNG
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CN(CCc1ccccc1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C20H18BrN5O2/c1-25(10-9-13-5-3-2-4-6-13)20(27)14-11-17(22)26-18(12-14)23-19(24-26)15-7-8-16(21)28-15/h2-8,11-12H,9-10,22H2,1H3
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5n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50062532
PNG
(CHEMBL3397593)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF |r|
Show InChI InChI=1S/C30H42FN3O3/c1-20(2)27(19-33-12-10-30(4,21(3)17-33)24-6-5-7-25(35)16-24)32-29(37)28-15-22-8-9-26(36)14-23(22)18-34(28)13-11-31/h5-9,14,16,20-21,27-28,35-36H,10-13,15,17-19H2,1-4H3,(H,32,37)/t21-,27+,28+,30+/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147638
PNG
(CHEMBL324077 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccc(Br)o1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H16BrN5O2/c17-12-5-4-11(24-12)15-19-14-9-10(8-13(18)22(14)20-15)16(23)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,18H2
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6n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147670
PNG
(5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CCCN(C)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3
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6n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147648
PNG
(1-[5-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[...)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C21H25BrN6O3/c1-3-26(4-2)20(29)13-6-5-9-27(12-13)21(30)14-10-17(23)28-18(11-14)24-19(25-28)15-7-8-16(22)31-15/h7-8,10-11,13H,3-6,9,12,23H2,1-2H3
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8n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50062536
PNG
(CHEMBL3397596)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1 |r|
Show InChI InChI=1S/C31H44FN3O3/c1-21(2)29(20-35-13-11-31(4,22(3)19-35)25-7-5-8-26(36)17-25)34-30(37)28-16-23-9-10-27(38-14-6-12-32)15-24(23)18-33-28/h5,7-10,15,17,21-22,28-29,33,36H,6,11-14,16,18-20H2,1-4H3,(H,34,37)/t22-,28+,29+,31+/m0/s1
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8.20n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147661
PNG
(CHEMBL325350 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccc(Br)o1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H14BrN5O2/c16-11-4-3-10(23-11)14-18-13-8-9(7-12(17)21(13)19-14)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2
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9n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147646
PNG
(CHEMBL325237 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccc(Br)o1)C(=O)N1CCSCC1
Show InChI InChI=1S/C15H14BrN5O2S/c16-11-2-1-10(23-11)14-18-13-8-9(7-12(17)21(13)19-14)15(22)20-3-5-24-6-4-20/h1-2,7-8H,3-6,17H2
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9n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147658
PNG
((5-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyridi...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccco1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H15N5O2/c16-12-8-10(15(21)19-5-1-2-6-19)9-13-17-14(18-20(12)13)11-4-3-7-22-11/h3-4,7-9H,1-2,5-6,16H2
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11n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147663
PNG
(CHEMBL320349 | [5-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES COC[C@@H]1CCCN1C(=O)c1cc(N)n2nc(nc2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-14(19)23-15(8-10)20-16(21-23)12-4-5-13(18)26-12/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m0/s1
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12n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50062532
PNG
(CHEMBL3397593)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF |r|
Show InChI InChI=1S/C30H42FN3O3/c1-20(2)27(19-33-12-10-30(4,21(3)17-33)24-6-5-7-25(35)16-24)32-29(37)28-15-22-8-9-26(36)14-23(22)18-34(28)13-11-31/h5-9,14,16,20-21,27-28,35-36H,10-13,15,17-19H2,1-4H3,(H,32,37)/t21-,27+,28+,30+/m0/s1
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13n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147660
PNG
(CHEMBL113228 | [5-Amino-2-(5-methyl-furan-2-yl)-[1...)
Show SMILES Cc1ccc(o1)-c1nc2cc(cc(N)n2n1)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H19N5O2/c1-11-5-6-13(24-11)16-19-15-10-12(9-14(18)22(15)20-16)17(23)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8,18H2,1H3
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14n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147643
PNG
(CHEMBL113542 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCN(C1)C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O2/c1-10-3-2-6-22(8-10)17(24)11-7-12(19)16-20-15(21-23(16)9-11)13-4-5-14(18)25-13/h4-5,7,9-10H,2-3,6,8,19H2,1H3
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15n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147639
PNG
(CHEMBL110047 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES COC[C@@H]1CCCN1C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m0/s1
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147659
PNG
(CHEMBL324591 | [5-Amino-2-(5-methyl-furan-2-yl)-[1...)
Show SMILES Cc1ccc(o1)-c1nc2cc(cc(N)n2n1)C(=O)N1CCCC1
Show InChI InChI=1S/C16H17N5O2/c1-10-4-5-12(23-10)15-18-14-9-11(8-13(17)21(14)19-15)16(22)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,17H2,1H3
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17n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50062533
PNG
(CHEMBL3397594)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF |r|
Show InChI InChI=1S/C31H44FN3O3/c1-21(2)28(20-34-14-11-31(4,22(3)18-34)25-7-5-8-26(36)17-25)33-30(38)29-16-23-9-10-27(37)15-24(23)19-35(29)13-6-12-32/h5,7-10,15,17,21-22,28-29,36-37H,6,11-14,16,18-20H2,1-4H3,(H,33,38)/t22-,28+,29+,31+/m0/s1
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20n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147664
PNG
(8-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CN(C)C(=O)CN(C)C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C16H17BrN6O3/c1-21(2)13(24)8-22(3)16(25)9-6-10(18)15-19-14(20-23(15)7-9)11-4-5-12(17)26-11/h4-7H,8,18H2,1-3H3
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23n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50062535
PNG
(CHEMBL3397595)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1 |r|
Show InChI InChI=1S/C30H42FN3O3/c1-20(2)28(19-34-12-10-30(4,21(3)18-34)24-6-5-7-25(35)16-24)33-29(36)27-15-22-8-9-26(37-13-11-31)14-23(22)17-32-27/h5-9,14,16,20-21,27-28,32,35H,10-13,15,17-19H2,1-4H3,(H,33,36)/t21-,27+,28+,30+/m0/s1
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24n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Antagonist activity at kappa opioid receptor (unknown origin)


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147637
PNG
((5-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyridi...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccco1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H17N5O2/c17-13-9-11(16(22)20-6-2-1-3-7-20)10-14-18-15(19-21(13)14)12-5-4-8-23-12/h4-5,8-10H,1-3,6-7,17H2
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27n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147654
PNG
(CHEMBL114185 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCN1C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C16H16BrN5O2/c1-9-3-2-6-21(9)16(23)10-7-11(18)15-19-14(20-22(15)8-10)12-4-5-13(17)24-12/h4-5,7-9H,2-3,6,18H2,1H3
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27n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147649
PNG
(CHEMBL113376 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES Nc1cc(cn2nc(nc12)-c1ccc(Br)o1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H16BrN5O2/c17-13-5-4-12(24-13)14-19-15-11(18)8-10(9-22(15)20-14)16(23)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,18H2
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27n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147662
PNG
(CHEMBL112195 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES Nc1cc(cn2nc(nc12)-c1ccc(Br)o1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H14BrN5O2/c16-12-4-3-11(23-12)13-18-14-10(17)7-9(8-21(14)19-13)15(22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,17H2
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35n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50130563
PNG
((3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphe...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
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36n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147667
PNG
(1-[8-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[...)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C21H25BrN6O3/c1-3-26(4-2)20(29)13-6-5-9-27(11-13)21(30)14-10-15(23)19-24-18(25-28(19)12-14)16-7-8-17(22)31-16/h7-8,10,12-13H,3-6,9,11,23H2,1-2H3
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40n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147645
PNG
(8-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CCCN(C)C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-10(17)14-18-13(19-21(14)8-9)11-4-5-12(16)23-11/h4-5,7-8H,3,6,17H2,1-2H3
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44n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147671
PNG
(8-Amino-2-(5-bromo-furan-2-yl)-[1,2,4]triazolo[1,5...)
Show SMILES CN(CCc1ccccc1)C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C20H18BrN5O2/c1-25(10-9-13-5-3-2-4-6-13)20(27)14-11-15(22)19-23-18(24-26(19)12-14)16-7-8-17(21)28-16/h2-8,11-12H,9-10,22H2,1H3
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50n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147657
PNG
((5-Amino-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyri...)
Show SMILES Nc1cc(cc2nc(nn12)-c1ccccn1)C(=O)N1CCCC1
Show InChI InChI=1S/C16H16N6O/c17-13-9-11(16(23)21-7-3-4-8-21)10-14-19-15(20-22(13)14)12-5-1-2-6-18-12/h1-2,5-6,9-10H,3-4,7-8,17H2
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57n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147666
PNG
((8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyridi...)
Show SMILES Nc1cc(cn2nc(nc12)-c1ccco1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H15N5O2/c16-11-8-10(15(21)19-5-1-2-6-19)9-20-14(11)17-13(18-20)12-4-3-7-22-12/h3-4,7-9H,1-2,5-6,16H2
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57n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147634
PNG
(CHEMBL419191 | [8-Amino-2-(5-methyl-furan-2-yl)-[1...)
Show SMILES Cc1ccc(o1)-c1nc2c(N)cc(cn2n1)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H19N5O2/c1-11-5-6-14(24-11)15-19-16-13(18)9-12(10-22(16)20-15)17(23)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8,18H2,1H3
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57n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50062536
PNG
(CHEMBL3397596)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1 |r|
Show InChI InChI=1S/C31H44FN3O3/c1-21(2)29(20-35-13-11-31(4,22(3)19-35)25-7-5-8-26(36)17-25)34-30(37)28-16-23-9-10-27(38-14-6-12-32)15-24(23)18-33-28/h5,7-10,15,17,21-22,28-29,33,36H,6,11-14,16,18-20H2,1-4H3,(H,34,37)/t22-,28+,29+,31+/m0/s1
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58n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins


Eur J Med Chem 90: 742-50 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.016
BindingDB Entry DOI: 10.7270/Q2TQ636H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147636
PNG
(CHEMBL110646 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O3/c1-25-9-11-3-2-6-22(11)17(24)10-7-12(19)16-20-15(21-23(16)8-10)13-4-5-14(18)26-13/h4-5,7-8,11H,2-3,6,9,19H2,1H3/t11-/m1/s1
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61n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50147641
PNG
(CHEMBL325993 | [8-Amino-2-(5-bromo-furan-2-yl)-[1,...)
Show SMILES CC1CCCCN1C(=O)c1cc(N)c2nc(nn2c1)-c1ccc(Br)o1
Show InChI InChI=1S/C17H18BrN5O2/c1-10-4-2-3-7-22(10)17(24)11-8-12(19)16-20-15(21-23(16)9-11)13-5-6-14(18)25-13/h5-6,8-10H,2-4,7,19H2,1H3
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62n/an/an/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Binding affinity against human Adenosine A2a receptor (hA2a)


Bioorg Med Chem Lett 14: 3307-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.104
BindingDB Entry DOI: 10.7270/Q2VD6XWM
More data for this
Ligand-Target Pair
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