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Compile Data Set for Download or QSAR

Found 3446 hits with Last Name = 'guo' and Initial = 'j'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50012477
PNG
(1-Phenethyl-4-(phenyl-propionyl-amino)-piperidine-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Show InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
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0.0240n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes


Bioorg Med Chem 22: 4581-6 (2014)


Article DOI: 10.1016/j.bmc.2014.07.033
BindingDB Entry DOI: 10.7270/Q2P270WT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.0323n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198760
PNG
(CHEMBL3897031)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.0637n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198758
PNG
(CHEMBL3908315)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.0745n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019149
PNG
(CHEMBL3289076)
Show SMILES [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H19N5O/c16-20-19-7-4-2-1-3-5-13-9-15(11-17-10-13)21-12-14-6-8-18-14/h9-11,14,18H,1-2,4,6-8,12H2/t14-/m0/s1
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0.0860n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.100n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019144
PNG
(CHEMBL3289071)
Show SMILES CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O/c1-2-3-4-5-6-13-9-15(11-16-10-13)18-12-14-7-8-17-14/h9-11,14,17H,2-4,7-8,12H2,1H3/t14-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198755
PNG
(CHEMBL3979449)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)CC(CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.124n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198757
PNG
(CHEMBL363142)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
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0.143n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233619
PNG
(CHEMBL4085404)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCBr |r,c:4|
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0.300n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233599
PNG
(CHEMBL3104360)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC |r,c:4|
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0.300n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50314880
PNG
(CHEMBL1089542 | N-(3-(guanidinomethyl)benzyl)-N-(1...)
Show SMILES [#6]-[#6]-[#6](=O)-[#7](-[#6]-c1cccc(-[#6]\[#7]=[#6](\[#7])-[#7])c1)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-c2ccccc2)-[#6]-[#6]-1
Show InChI InChI=1S/C25H35N5O/c1-2-24(31)30(19-22-10-6-9-21(17-22)18-28-25(26)27)23-12-15-29(16-13-23)14-11-20-7-4-3-5-8-20/h3-10,17,23H,2,11-16,18-19H2,1H3,(H4,26,27,28)
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0.448n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane


J Med Chem 53: 2875-81 (2010)


Article DOI: 10.1021/jm9019068
BindingDB Entry DOI: 10.7270/Q21G0N7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50219076
PNG
((6aR-trans)-3-(1-heptylcyclopropyl)-6a,7,10,10a-te...)
Show SMILES CCCCCCCC1(CC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:19|
Show InChI InChI=1S/C26H38O2/c1-5-6-7-8-9-12-26(13-14-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3/t20-,21-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosomal membrane


J Med Chem 50: 4048-60 (2007)


Article DOI: 10.1021/jm070121a
BindingDB Entry DOI: 10.7270/Q21N80VQ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019147
PNG
(CHEMBL3289074)
Show SMILES CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1 |r|
Show InChI InChI=1S/C16H22N2O/c1-2-3-4-5-7-14-10-16(12-17-11-14)19-13-15-8-6-9-18-15/h10-12,15,18H,2-4,6,8-9,13H2,1H3/t15-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233622
PNG
(CHEMBL4073011)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233602
PNG
(CHEMBL4071389)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC#N |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019145
PNG
(CHEMBL3289072)
Show SMILES CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O/c1-2-3-4-5-6-13-9-15(11-16-10-13)18-12-14-7-8-17-14/h9-11,14,17H,2-4,7-8,12H2,1H3/t14-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233613
PNG
(CHEMBL4092136)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)COC(=O)CCCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50314880
PNG
(CHEMBL1089542 | N-(3-(guanidinomethyl)benzyl)-N-(1...)
Show SMILES [#6]-[#6]-[#6](=O)-[#7](-[#6]-c1cccc(-[#6]\[#7]=[#6](\[#7])-[#7])c1)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-c2ccccc2)-[#6]-[#6]-1
Show InChI InChI=1S/C25H35N5O/c1-2-24(31)30(19-22-10-6-9-21(17-22)18-28-25(26)27)23-12-15-29(16-13-23)14-11-20-7-4-3-5-8-20/h3-10,17,23H,2,11-16,18-19H2,1H3,(H4,26,27,28)
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0.536n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane


J Med Chem 53: 2875-81 (2010)


Article DOI: 10.1021/jm9019068
BindingDB Entry DOI: 10.7270/Q21G0N7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233608
PNG
(CHEMBL4094603)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCCBr |r,c:4|
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0.600n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233619
PNG
(CHEMBL4085404)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCBr |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233605
PNG
(CHEMBL3104362)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCC |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233612
PNG
(CHEMBL4102348)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCBr |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50219078
PNG
((6aR-trans)-3-[1-[(1Z)-1-hexenyl]cyclopentyl]-6a,7...)
Show SMILES CCCC\C=C/C1(CCCC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C27H38O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h8,11,13,17-18,21-22,28H,5-7,9-10,12,14-16H2,1-4H3/b13-8-/t21-,22-/m1/s1
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0.720n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosomal membrane


J Med Chem 50: 4048-60 (2007)


Article DOI: 10.1021/jm070121a
BindingDB Entry DOI: 10.7270/Q21N80VQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.733n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50198755
PNG
(CHEMBL3979449)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)CC(CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.786n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233609
PNG
(CHEMBL4074070)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCBr |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233612
PNG
(CHEMBL4102348)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCBr |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233602
PNG
(CHEMBL4071389)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC#N |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.807n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233609
PNG
(CHEMBL4074070)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCBr |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233604
PNG
(CHEMBL4063822)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCC#N |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50219072
PNG
((6aR-trans)-3-[1-[(1Z)-1-hexenyl]cyclobutyl]-6a,7,...)
Show SMILES CCCC\C=C/C1(CCC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:19|
Show InChI InChI=1S/C26H36O2/c1-5-6-7-8-12-26(13-9-14-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h8,10,12,16-17,20-21,27H,5-7,9,11,13-15H2,1-4H3/b12-8-/t20-,21-/m1/s1
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0.930n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosomal membrane


J Med Chem 50: 4048-60 (2007)


Article DOI: 10.1021/jm070121a
BindingDB Entry DOI: 10.7270/Q21N80VQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233613
PNG
(CHEMBL4092136)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)COC(=O)CCCC |r,c:4|
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1n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F |r|
Show InChI InChI=1/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198752
PNG
(CHEMBL3976694)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
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1n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233612
PNG
(CHEMBL4102348)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCBr |r,c:4|
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1.10n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233608
PNG
(CHEMBL4094603)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCCBr |r,c:4|
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1.10n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233609
PNG
(CHEMBL4074070)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCBr |r,c:4|
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1.20n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233613
PNG
(CHEMBL4092136)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)COC(=O)CCCC |r,c:4|
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1.20n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)

More data for this
Ligand-Target Pair
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