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Compile Data Set for Download or QSAR

Found 2538 hits with Last Name = 'luo' and Initial = 'l'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50350161
PNG
(CHEMBL1814468)
Show SMILES CCCCCn1c2ccccc2cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C25H32N2O2/c1-2-3-6-9-27-22-8-5-4-7-20(22)13-21(24(27)29)23(28)26-25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,7-8,13,17-19H,2-3,6,9-12,14-16H2,1H3,(H,26,28)
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0.200n/an/an/an/an/an/an/an/a



Universita degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells


J Med Chem 54: 5444-53 (2011)


Article DOI: 10.1021/jm200476p
BindingDB Entry DOI: 10.7270/Q2M045S3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078427
PNG
(CHEMBL3414941)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1/C15H18ClN9O3/c1-2-25-22-12(21-23-25)10-8(26)9(27)14(28-10)24-5-17-7-11(18-6-3-4-6)19-15(16)20-13(7)24/h5-6,8-10,14,26-27H,2-4H2,1H3,(H,18,19,20)/t8-,9+,10-,14+/s2
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0.311n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266666
PNG
(CHEMBL4105164)
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0.313n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266664
PNG
(CHEMBL4059961)
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0.345n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50420890
PNG
(CHEMBL2087099)
Show SMILES CCCCCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(ccc12)-c1ccco1 |TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C29H34N2O3/c1-2-3-4-9-31-18-24(23-14-22(7-8-25(23)31)26-6-5-10-34-26)27(32)28(33)30-29-15-19-11-20(16-29)13-21(12-19)17-29/h5-8,10,14,18-21H,2-4,9,11-13,15-17H2,1H3,(H,30,33)
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0.370n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells


J Med Chem 55: 5391-402 (2012)


Article DOI: 10.1021/jm3003334
BindingDB Entry DOI: 10.7270/Q2K64KCF
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266649
PNG
(CHEMBL4071338)
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0.386n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266650
PNG
(CHEMBL4098377)
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0.387n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266651
PNG
(CHEMBL4081876)
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0.393n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50078425
PNG
(CHEMBL3414939)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(Cl)nc12 |r|
Show InChI InChI=1/C13H16ClN9O3/c1-3-23-20-10(19-21-23)8-6(24)7(25)12(26-8)22-4-16-5-9(15-2)17-13(14)18-11(5)22/h4,6-8,12,24-25H,3H2,1-2H3,(H,15,17,18)/t6-,7+,8-,12+/s2
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0.429n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078538
PNG
(CHEMBL3414946)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(Cl)cc3F)ncnc12 |r|
Show InChI InChI=1/C18H17ClFN9O3/c1-2-29-26-16(25-27-29)14-12(30)13(31)18(32-14)28-7-23-11-15(21-6-22-17(11)28)24-10-4-3-8(19)5-9(10)20/h3-7,12-14,18,30-31H,2H2,1H3,(H,21,22,24)/t12-,13+,14-,18+/s2
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0.432n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266662
PNG
(CHEMBL4087306)
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0.438n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078428
PNG
(CHEMBL3414942)
Show SMILES [H][C@@]12CC[C@]([H])(C1)[C@H](C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c1nnn(CC)n1 |r|
Show InChI InChI=1/C19H25N9O3/c1-2-28-25-17(24-26-28)15-13(29)14(30)19(31-15)27-8-22-12-16(20-7-21-18(12)27)23-11-6-9-3-4-10(11)5-9/h7-11,13-15,19,29-30H,2-6H2,1H3,(H,20,21,23)/t9-,10-,11+,13+,14-,15+,19-/s2
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0.453n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266666
PNG
(CHEMBL4105164)
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0.454n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50078427
PNG
(CHEMBL3414941)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1/C15H18ClN9O3/c1-2-25-22-12(21-23-25)10-8(26)9(27)14(28-10)24-5-17-7-11(18-6-3-4-6)19-15(16)20-13(7)24/h5-6,8-10,14,26-27H,2-4H2,1H3,(H,18,19,20)/t8-,9+,10-,14+/s2
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0.461n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50078424
PNG
(CHEMBL3414938)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)ncnc12 |r|
Show InChI InChI=1/C13H17N9O3/c1-3-22-19-11(18-20-22)9-7(23)8(24)13(25-9)21-5-17-6-10(14-2)15-4-16-12(6)21/h4-5,7-9,13,23-24H,3H2,1-2H3,(H,14,15,16)/t7-,8+,9-,13+/s2
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0.478n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267395
PNG
(5'-chloro-5'-deoxy-N6-((-endo-norborn-2-yl)adenosi...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
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0.510n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266652
PNG
(CHEMBL4078479)
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0.532n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50078427
PNG
(CHEMBL3414941)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1/C15H18ClN9O3/c1-2-25-22-12(21-23-25)10-8(26)9(27)14(28-10)24-5-17-7-11(18-6-3-4-6)19-15(16)20-13(7)24/h5-6,8-10,14,26-27H,2-4H2,1H3,(H,18,19,20)/t8-,9+,10-,14+/s2
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0.538n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267577
PNG
(CHEMBL489640 | N6-((+/-)-endo-norborn-2-yl)adenosi...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
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0.540n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266662
PNG
(CHEMBL4087306)
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0.575n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50078421
PNG
(CHEMBL3414948)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3I)nc(Cl)nc12 |r|
Show InChI InChI=1/C19H19ClIN9O3/c1-2-30-27-16(26-28-30)14-12(31)13(32)18(33-14)29-8-23-11-15(24-19(20)25-17(11)29)22-7-9-5-3-4-6-10(9)21/h3-6,8,12-14,18,31-32H,2,7H2,1H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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0.588n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267393
PNG
(CHEMBL477444 | N6-Cyclopentyl-9H-(5-chloro-5-deoxy...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20ClN5O3/c16-5-9-11(22)12(23)15(24-9)21-7-19-10-13(17-6-18-14(10)21)20-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50350151
PNG
(CHEMBL1814458)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c12 |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)
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0.600n/an/an/an/an/an/an/an/a



Universita degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells


J Med Chem 54: 5444-53 (2011)


Article DOI: 10.1021/jm200476p
BindingDB Entry DOI: 10.7270/Q2M045S3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078426
PNG
(CHEMBL3414940)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12 |r|
Show InChI InChI=1/C15H19N9O3/c1-2-24-21-13(20-22-24)11-9(25)10(26)15(27-11)23-6-18-8-12(19-7-3-4-7)16-5-17-14(8)23/h5-7,9-11,15,25-26H,2-4H2,1H3,(H,16,17,19)/t9-,10+,11-,15+/s2
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0.682n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50335937
PNG
(8-Methyl-4-oxo-1-pentyl-1,4-dihydro-quinoline-3-ca...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c12 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C26H34N2O2/c1-3-4-5-9-28-16-22(24(29)21-8-6-7-17(2)23(21)28)25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h6-8,16,18-20H,3-5,9-15H2,1-2H3,(H,27,30)
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0.700n/an/an/an/an/an/an/an/a



Universita degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells


J Med Chem 54: 5444-53 (2011)


Article DOI: 10.1021/jm200476p
BindingDB Entry DOI: 10.7270/Q2M045S3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50324652
PNG
(4-Oxo-1-pentyl-6-pyrrol-1-yl-1,4-dihydro-quinoline...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-n1cccc1 |TLB:14:15:19:13.12.18,THB:14:13:19:15.20.16,16:17:12:15.20.14,16:15:12:17.19.18|
Show InChI InChI=1S/C29H35N3O2/c1-2-3-4-11-32-19-25(27(33)24-15-23(7-8-26(24)32)31-9-5-6-10-31)28(34)30-29-16-20-12-21(17-29)14-22(13-20)18-29/h5-10,15,19-22H,2-4,11-14,16-18H2,1H3,(H,30,34)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells


J Med Chem 53: 5915-28 (2010)


Article DOI: 10.1021/jm100123x
BindingDB Entry DOI: 10.7270/Q2PC33BG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50324634
PNG
(CHEMBL1215942 | N-(Adamantan-1-yl)-6-(furan-2-yl)-...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccco1 |TLB:14:15:19:13.12.18,THB:14:13:19:15.20.16,16:15:12:17.19.18,16:17:12:15.20.14|
Show InChI InChI=1S/C29H34N2O3/c1-2-3-4-9-31-18-24(27(32)23-14-22(7-8-25(23)31)26-6-5-10-34-26)28(33)30-29-15-19-11-20(16-29)13-21(12-19)17-29/h5-8,10,14,18-21H,2-4,9,11-13,15-17H2,1H3,(H,30,33)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells


J Med Chem 53: 5915-28 (2010)


Article DOI: 10.1021/jm100123x
BindingDB Entry DOI: 10.7270/Q2PC33BG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50324634
PNG
(CHEMBL1215942 | N-(Adamantan-1-yl)-6-(furan-2-yl)-...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccco1 |TLB:14:15:19:13.12.18,THB:14:13:19:15.20.16,16:15:12:17.19.18,16:17:12:15.20.14|
Show InChI InChI=1S/C29H34N2O3/c1-2-3-4-9-31-18-24(27(32)23-14-22(7-8-25(23)31)26-6-5-10-34-26)28(33)30-29-15-19-11-20(16-29)13-21(12-19)17-29/h5-8,10,14,18-21H,2-4,9,11-13,15-17H2,1H3,(H,30,33)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells


J Med Chem 55: 5391-402 (2012)


Article DOI: 10.1021/jm3003334
BindingDB Entry DOI: 10.7270/Q2K64KCF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267578
PNG
(2-Chloro-N6-(+/-)-endo-norbornyl-9H-(beta-D-ribofu...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H22ClN5O4/c18-17-21-14(20-9-4-7-1-2-8(9)3-7)11-15(22-17)23(6-19-11)16-13(26)12(25)10(5-24)27-16/h6-10,12-13,16,24-26H,1-5H2,(H,20,21,22)/t7?,8?,9?,10-,12-,13-,16-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078429
PNG
(CHEMBL3414943)
Show SMILES [H][C@@]12CC[C@]([H])(C1)[C@H](C2)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c1nnn(CC)n1 |r|
Show InChI InChI=1/C19H24ClN9O3/c1-2-29-26-16(25-27-29)14-12(30)13(31)18(32-14)28-7-21-11-15(23-19(20)24-17(11)28)22-10-6-8-3-4-9(10)5-8/h7-10,12-14,18,30-31H,2-6H2,1H3,(H,22,23,24)/t8-,9-,10+,12+,13-,14+,18-/s2
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0.728n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266652
PNG
(CHEMBL4078479)
PDB

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0.768n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266663
PNG
(CHEMBL4079433)
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0.806n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50078426
PNG
(CHEMBL3414940)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12 |r|
Show InChI InChI=1/C15H19N9O3/c1-2-24-21-13(20-22-24)11-9(25)10(26)15(27-11)23-6-18-8-12(19-7-3-4-7)16-5-17-14(8)23/h5-7,9-11,15,25-26H,2-4H2,1H3,(H,16,17,19)/t9-,10+,11-,15+/s2
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0.864n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50078426
PNG
(CHEMBL3414940)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12 |r|
Show InChI InChI=1/C15H19N9O3/c1-2-24-21-13(20-22-24)11-9(25)10(26)15(27-11)23-6-18-8-12(19-7-3-4-7)16-5-17-14(8)23/h5-7,9-11,15,25-26H,2-4H2,1H3,(H,16,17,19)/t9-,10+,11-,15+/s2
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0.875n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078422
PNG
(CHEMBL3414936)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C12H15N9O3/c1-2-21-18-10(17-19-21)8-6(22)7(23)12(24-8)20-4-16-5-9(13)14-3-15-11(5)20/h3-4,6-8,12,22-23H,2H2,1H3,(H2,13,14,15)/t6-,7+,8-,12+/s2
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0.919n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266651
PNG
(CHEMBL4081876)
PDB

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0.950n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078423
PNG
(CHEMBL3414937)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12 |r|
Show InChI InChI=1/C12H14ClN9O3/c1-2-22-19-9(18-20-22)7-5(23)6(24)11(25-7)21-3-15-4-8(14)16-12(13)17-10(4)21/h3,5-7,11,23-24H,2H2,1H3,(H2,14,16,17)/t5-,6+,7-,11+/s2
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0.966n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50350152
PNG
(CHEMBL1814459)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+]([O-])=O)c12 |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C25H31N3O4/c1-2-3-4-8-27-15-20(23(29)19-6-5-7-21(22(19)27)28(31)32)24(30)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-7,15-18H,2-4,8-14H2,1H3,(H,26,30)
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1n/an/an/an/an/an/an/an/a



Universita degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells


J Med Chem 54: 5444-53 (2011)


Article DOI: 10.1021/jm200476p
BindingDB Entry DOI: 10.7270/Q2M045S3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078537
PNG
(CHEMBL3414945)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCO3)nc(Cl)nc12 |r|
Show InChI InChI=1/C16H20ClN9O4/c1-2-26-23-13(22-24-26)11-9(27)10(28)15(30-11)25-6-18-8-12(19-7-4-3-5-29-7)20-16(17)21-14(8)25/h6-7,9-11,15,27-28H,2-5H2,1H3,(H,19,20,21)/t7?,9-,10+,11-,15+/s2
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1.10n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078430
PNG
(CHEMBL3414944)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCO3)ncnc12 |r|
Show InChI InChI=1/C16H21N9O4/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(29-12)24-7-19-9-13(17-6-18-15(9)24)20-8-4-3-5-28-8/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,20)/t8?,10-,11+,12-,16+/s2
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1.20n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266648
PNG
(CHEMBL4097468)
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1.20n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266645
PNG
(CHEMBL4086325)
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1.30n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266649
PNG
(CHEMBL4071338)
PDB

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1.40n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267396
PNG
(2-Chloro-N6-(+/-)-endo-norbornyl-9H-(5-chloro-5-de...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H21Cl2N5O3/c18-5-10-12(25)13(26)16(27-10)24-6-20-11-14(22-17(19)23-15(11)24)21-9-4-7-1-2-8(9)3-7/h6-10,12-13,16,25-26H,1-5H2,(H,21,22,23)/t7?,8?,9?,10-,12-,13-,16-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50266647
PNG
(CHEMBL4076561)
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1.60n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50267394
PNG
(2,5'-dichloro-5'-deoxy-N6-cyclopentyladenosine | C...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H19Cl2N5O3/c16-5-8-10(23)11(24)14(25-8)22-6-18-9-12(19-7-3-1-2-4-7)20-15(17)21-13(9)22/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells


J Med Chem 52: 2393-406 (2009)


Article DOI: 10.1021/jm801456g
BindingDB Entry DOI: 10.7270/Q2C8296Z
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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MMDB

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1.70n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50078420
PNG
(CHEMBL3414947)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(Cl)cc3F)nc(Cl)nc12 |r|
Show InChI InChI=1/C18H16Cl2FN9O3/c1-2-30-27-15(26-28-30)13-11(31)12(32)17(33-13)29-6-22-10-14(24-18(20)25-16(10)29)23-9-4-3-7(19)5-8(9)21/h3-6,11-13,17,31-32H,2H2,1H3,(H,23,24,25)/t11-,12+,13-,17+/s2
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1.70n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells


J Med Chem 58: 2560-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00074
BindingDB Entry DOI: 10.7270/Q2GX4D8B
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266664
PNG
(CHEMBL4059961)
PDB

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1.80n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL




J Med Chem 60: 4327-4341 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00291
More data for this
Ligand-Target Pair
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