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Compile Data Set for Download or QSAR

Found 4470 hits with Last Name = 'ren' and Initial = 'n'   
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
Activated CDC42 kinase 1


(Homo sapiens (Human))
BDBM50421256
PNG
(CHEMBL2087874)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S2/c1-30(2)12-13-31-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)32-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H,27,28,29)
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0.300n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of ACK1 kinase (unknown origin)


J Med Chem 58: 2746-63 (2015)


Article DOI: 10.1021/jm501929n
BindingDB Entry DOI: 10.7270/Q2H996XC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081023
PNG
(CHEMBL3421699)
Show SMILES CCCCCn1cc2c(nn(CC34CC5CC(CC(C5)C3)C4)c2=O)c2ccccc12 |TLB:19:14:21:18.20.17,19:18:21:13.14.15,THB:17:16:13:19.18.20,17:18:13:21.15.16|
Show InChI InChI=1S/C26H33N3O/c1-2-3-6-9-28-16-22-24(21-7-4-5-8-23(21)28)27-29(25(22)30)17-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-5,7-8,16,18-20H,2-3,6,9-15,17H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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0.5n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081021
PNG
(CHEMBL3421697)
Show SMILES CCCCCn1cc2c(nn(CC3CCCCC3)c2=O)c2ccccc12
Show InChI InChI=1S/C22H29N3O/c1-2-3-9-14-24-16-19-21(18-12-7-8-13-20(18)24)23-25(22(19)26)15-17-10-5-4-6-11-17/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3
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0.620n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334590
PNG
(CHEMBL1641956 | N3-(1-Adamantyl)-6-(2-chlorophenyl...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1Cl |TLB:14:15:13.12.18:19,THB:16:15:12:18.17.19,16:17:14.15.20:12,14:13:15.20.16:19|
Show InChI InChI=1S/C27H33ClN2O2/c1-2-3-6-9-30-17-22(25(31)13-24(30)21-7-4-5-8-23(21)28)26(32)29-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,7-8,13,17-20H,2-3,6,9-12,14-16H2,1H3,(H,29,32)
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0.700n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089414
PNG
(CHEMBL3577996)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C49H64N12O8/c1-30-41(62)58-37(28-33-18-9-4-10-19-33)47(68)61-25-13-22-40(61)48(69)60-24-12-21-39(60)46(67)55-34(20-11-23-53-49(51)52)42(63)56-35(26-31-14-5-2-6-15-31)43(64)57-36(27-32-16-7-3-8-17-32)44(65)59-38(29-50)45(66)54-30/h2-10,14-19,30,34-40H,11-13,20-29,50H2,1H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,62)(H,59,65)(H4,51,52,53)/t30-,34-,35-,36-,37-,38?,39-,40+/m0/s1
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0.790n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50536919
PNG
(CHEMBL4550236)
Show SMILES CCS(=O)(=O)Nc1ccc2n(CC3CCC(F)(F)CC3)c(nc2c1)C(C)(C)C
Show InChI InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
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0.870n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 21: 5383-94 (2013)


Article DOI: 10.1016/j.bmc.2013.06.010
BindingDB Entry DOI: 10.7270/Q27S7RQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.30n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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1.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.60n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50394715
PNG
(CHEMBL2165804)
Show SMILES CC(C)n1cc(ccc1=O)-c1ncc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN4O/c1-11(2)23-10-13(5-8-16(23)24)17-18(22-15(20)9-21-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3,(H2,20,22)
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334589
PNG
(CHEMBL1641955 | N3-(1-Adamantyl)-6-(3-chlorophenyl...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1cccc(Cl)c1 |TLB:14:15:13.12.18:19,THB:16:15:12:18.17.19,16:17:14.15.20:12,14:13:15.20.16:19|
Show InChI InChI=1S/C27H33ClN2O2/c1-2-3-4-8-30-17-23(25(31)13-24(30)21-6-5-7-22(28)12-21)26(32)29-27-14-18-9-19(15-27)11-20(10-18)16-27/h5-7,12-13,17-20H,2-4,8-11,14-16H2,1H3,(H,29,32)
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1.80n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM93025
PNG
(CB2 Inhibitor, 1)
Show SMILES CCCCCC(C)C(C)c1cc(O)c2C3=C(CCN(C3)C#C)C(C)(C)Oc2c1 |t:14|
Show InChI InChI=1S/C25H35NO2/c1-7-9-10-11-17(3)18(4)19-14-22(27)24-20-16-26(8-2)13-12-21(20)25(5,6)28-23(24)15-19/h2,14-15,17-18,27H,7,9-13,16H2,1,3-6H3
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2.30n/an/an/an/an/an/an/an/a



Laboratoire de Chimie Thérapeutique



Assay Description
Competitive binding assay using cannabinoid receptors.


Chem Biol Drug Des 81: 442-454 (2013)


Article DOI: 10.1111/cbdd.12095
BindingDB Entry DOI: 10.7270/Q20000PK
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,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]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114 | US10988455, Example 1(xlii))
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089413
PNG
(CHEMBL3577995)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C48H61N11O8/c1-30-41(61)57-37(28-33-18-9-4-10-19-33)46(66)59-25-13-22-39(59)47(67)58-24-12-21-38(58)45(65)54-34(20-11-23-51-48(49)50)43(63)56-36(27-32-16-7-3-8-17-32)44(64)55-35(26-31-14-5-2-6-15-31)42(62)52-29-40(60)53-30/h2-10,14-19,30,34-39H,11-13,20-29H2,1H3,(H,52,62)(H,53,60)(H,54,65)(H,55,64)(H,56,63)(H,57,61)(H4,49,50,51)/t30-,34-,35-,36-,37-,38-,39+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334567
PNG
(CHEMBL1641945 | N3-(1-Adamantyl)-4-oxo-1-pentyl-6-...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1 |TLB:14:15:13.12.18:19,THB:16:15:12:18.17.19,16:17:14.15.20:12,14:13:15.20.16:19|
Show InChI InChI=1S/C27H34N2O2/c1-2-3-7-10-29-18-23(25(30)14-24(29)22-8-5-4-6-9-22)26(31)28-27-15-19-11-20(16-27)13-21(12-19)17-27/h4-6,8-9,14,18-21H,2-3,7,10-13,15-17H2,1H3,(H,28,31)
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4n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114 | US10988455, Example 1(xlii))
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 4


(Mus musculus)
BDBM50089418
PNG
(CHEMBL3578000)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C53H72N14O8/c1-33-44(68)65-41(32-36-20-9-4-10-21-36)50(74)67-29-15-25-43(67)51(75)66-28-14-24-42(66)49(73)62-38(23-13-27-59-53(56)57)46(70)63-40(31-35-18-7-3-8-19-35)48(72)64-39(30-34-16-5-2-6-17-34)47(71)61-37(45(69)60-33)22-11-12-26-58-52(54)55/h2-10,16-21,33,37-43H,11-15,22-32H2,1H3,(H,60,69)(H,61,71)(H,62,73)(H,63,70)(H,64,72)(H,65,68)(H4,54,55,58)(H4,56,57,59)/t33-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089415
PNG
(CHEMBL3577997)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C50H66N12O8/c1-31-42(63)60-39(30-34-18-9-4-10-19-34)48(69)62-27-13-22-41(62)49(70)61-26-12-21-40(61)47(68)57-35(20-11-25-54-50(52)53)44(65)58-38(29-33-16-7-3-8-17-33)46(67)59-37(28-32-14-5-2-6-15-32)45(66)56-36(23-24-51)43(64)55-31/h2-10,14-19,31,35-41H,11-13,20-30,51H2,1H3,(H,55,64)(H,56,66)(H,57,68)(H,58,65)(H,59,67)(H,60,63)(H4,52,53,54)/t31-,35-,36?,37-,38-,39-,40-,41+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081031
PNG
(CHEMBL3421694)
Show SMILES CCCCCn1nc2c(cn(CCCCC)c3ccccc23)c1=O
Show InChI InChI=1S/C20H27N3O/c1-3-5-9-13-22-15-17-19(16-11-7-8-12-18(16)22)21-23(20(17)24)14-10-6-4-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
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4.30n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089417
PNG
(CHEMBL3577999)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C52H70N12O8/c1-33-44(65)62-41(32-36-20-9-4-10-21-36)50(71)64-29-15-25-43(64)51(72)63-28-14-24-42(63)49(70)59-38(23-13-27-56-52(54)55)46(67)60-40(31-35-18-7-3-8-19-35)48(69)61-39(30-34-16-5-2-6-17-34)47(68)58-37(45(66)57-33)22-11-12-26-53/h2-10,16-21,33,37-43H,11-15,22-32,53H2,1H3,(H,57,66)(H,58,68)(H,59,70)(H,60,67)(H,61,69)(H,62,65)(H4,54,55,56)/t33-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089416
PNG
(CHEMBL3577998)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C51H68N12O8/c1-32-43(64)61-40(31-35-19-9-4-10-20-35)49(70)63-28-14-24-42(63)50(71)62-27-13-23-41(62)48(69)58-37(22-12-26-55-51(53)54)45(66)59-39(30-34-17-7-3-8-18-34)47(68)60-38(29-33-15-5-2-6-16-33)46(67)57-36(21-11-25-52)44(65)56-32/h2-10,15-20,32,36-42H,11-14,21-31,52H2,1H3,(H,56,65)(H,57,67)(H,58,69)(H,59,66)(H,60,68)(H,61,64)(H4,53,54,55)/t32-,36?,37-,38-,39-,40-,41-,42+/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089409
PNG
(CHEMBL3577991)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C51H66N12O9/c1-31-43(65)61-39(29-34-18-9-4-10-19-34)49(71)63-27-13-22-41(63)50(72)62-26-12-21-40(62)48(70)58-35(20-11-25-55-51(53)54)44(66)59-37(28-33-16-7-3-8-17-33)47(69)57-36(24-23-32-14-5-2-6-15-32)45(67)60-38(30-42(52)64)46(68)56-31/h2-10,14-19,31,35-41H,11-13,20-30H2,1H3,(H2,52,64)(H,56,68)(H,57,69)(H,58,70)(H,59,66)(H,60,67)(H,61,65)(H4,53,54,55)/t31-,35-,36?,37-,38-,39-,40-,41+/m0/s1
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6.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334565
PNG
(CHEMBL1641943 | N3-(1-(3,5-Dimethyl)adamantyl)-4-o...)
Show SMILES CCCCCn1cc(C(=O)NCC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)cc1-c1ccccc1 |TLB:20:19:15:23.13.12,11:12:15.14.21:18,THB:13:14:18:23.12.22,13:12:15.14.21:18,11:12:15:21.19.18,22:12:15:21.19.18,22:19:15:23.13.12|
Show InChI InChI=1S/C30H40N2O2/c1-4-5-9-12-32-17-24(26(33)13-25(32)23-10-7-6-8-11-23)27(34)31-21-30-16-22-14-28(2,19-30)18-29(3,15-22)20-30/h6-8,10-11,13,17,22H,4-5,9,12,14-16,18-21H2,1-3H3,(H,31,34)
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6.60n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081029
PNG
(CHEMBL3421695)
Show SMILES CCCCCCn1nc2c(cn(CCCCC)c3ccccc23)c1=O
Show InChI InChI=1S/C21H29N3O/c1-3-5-7-11-15-24-21(25)18-16-23(14-10-6-4-2)19-13-9-8-12-17(19)20(18)22-24/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
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7.70n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50464748
PNG
(CHEMBL4284595)
Show SMILES Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H10N2O3/c16-9-7-10(12-3-1-5-18-12)14-11(8-9)17-15(20-14)13-4-2-6-19-13/h1-8H,16H2
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7.70n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081022
PNG
(CHEMBL3421698)
Show SMILES CCCCCn1cc2c(nn(CCC3CCCCC3)c2=O)c2ccccc12
Show InChI InChI=1S/C23H31N3O/c1-2-3-9-15-25-17-20-22(19-12-7-8-13-21(19)25)24-26(23(20)27)16-14-18-10-5-4-6-11-18/h7-8,12-13,17-18H,2-6,9-11,14-16H2,1H3
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8n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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8n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50448270
PNG
(CHEMBL2414029)
Show SMILES CCCCCOc1ccccc1-c1cc(no1)C(=O)NC12CC3CC1CC(C2)C3 |TLB:23:22:27:24.25,THB:23:24:27:21.22.28,25:26:21:23.24,25:24:21:26.27.28|
Show InChI InChI=1S/C24H30N2O3/c1-2-3-6-9-28-21-8-5-4-7-19(21)22-13-20(26-29-22)23(27)25-24-14-16-10-17(15-24)12-18(24)11-16/h4-5,7-8,13,16-18H,2-3,6,9-12,14-15H2,1H3,(H,25,27)
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9n/an/an/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 21: 5383-94 (2013)


Article DOI: 10.1016/j.bmc.2013.06.010
BindingDB Entry DOI: 10.7270/Q27S7RQW
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 21: 5383-94 (2013)


Article DOI: 10.1016/j.bmc.2013.06.010
BindingDB Entry DOI: 10.7270/Q27S7RQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50081015
PNG
(CHEMBL3421696)
Show SMILES CCCCCn1cc2c(nn(CC3CC3)c2=O)c2ccccc12
Show InChI InChI=1S/C19H23N3O/c1-2-3-6-11-21-13-16-18(15-7-4-5-8-17(15)21)20-22(19(16)23)12-14-9-10-14/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3
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10n/an/an/an/an/an/an/an/a



Universit£ de Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis


ACS Med Chem Lett 6: 198-203 (2015)


Article DOI: 10.1021/ml500439x
BindingDB Entry DOI: 10.7270/Q20K2B8Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334570
PNG
((R)-4-Oxo-1-pentyl-6-phenyl-N3-(1-(1,2,3,4-tetrahy...)
Show SMILES CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc23)c(=O)cc1-c1ccccc1 |r|
Show InChI InChI=1S/C27H30N2O2/c1-2-3-9-17-29-19-23(26(30)18-25(29)21-12-5-4-6-13-21)27(31)28-24-16-10-14-20-11-7-8-15-22(20)24/h4-8,11-13,15,18-19,24H,2-3,9-10,14,16-17H2,1H3,(H,28,31)/t24-/m1/s1
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10.1n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50334569
PNG
(CHEMBL1641947 | N3-(Cyclohexyl)-4-oxo-1-pentyl-6-p...)
Show SMILES CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-2-3-10-15-25-17-20(23(27)24-19-13-8-5-9-14-19)22(26)16-21(25)18-11-6-4-7-12-18/h4,6-7,11-12,16-17,19H,2-3,5,8-10,13-15H2,1H3,(H,24,27)
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10.6n/an/an/an/an/an/an/an/a



Universite£? Lille-Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr


J Med Chem 53: 7918-31 (2010)


Article DOI: 10.1021/jm100286k
BindingDB Entry DOI: 10.7270/Q2BR8SFP
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50005917
PNG
(CHEMBL3234681)
Show SMILES [H][C@]12CC[C@]([H])(C1)c1c2c(nn1-c1ccc(F)cc1F)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1
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12n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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12n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50536919
PNG
(CHEMBL4550236)
Show SMILES CCS(=O)(=O)Nc1ccc2n(CC3CCC(F)(F)CC3)c(nc2c1)C(C)(C)C
Show InChI InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
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12n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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12n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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