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Compile Data Set for Download or QSAR

Found 1816 hits with Last Name = 'ji' and Initial = 'p'   
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 1


(Rattus norvegicus (rat))
BDBM50328671
PNG
((6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6...)
Show SMILES CCCCCCC1(CCC1)c1cc(O)c2[C@@H]3C[C@H](O)CC[C@H]3C(C)(C)Oc2c1 |r|
Show InChI InChI=1S/C25H38O3/c1-4-5-6-7-11-25(12-8-13-25)17-14-21(27)23-19-16-18(26)9-10-20(19)24(2,3)28-22(23)15-17/h14-15,18-20,26-27H,4-13,16H2,1-3H3/t18-,19-,20-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


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


J Med Chem 53: 6996-7010 (2010)


Article DOI: 10.1021/jm100641g
BindingDB Entry DOI: 10.7270/Q2BP030V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50067742
PNG
(7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N |t:1|
Show InChI InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213605
PNG
((6aR,10aR)-3-(2-cycloheptylpropan-2-yl)-6,6,9-trim...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCCCC1 |t:1|
Show InChI InChI=1S/C26H38O2/c1-17-12-13-21-20(14-17)24-22(27)15-19(16-23(24)28-26(21,4)5)25(2,3)18-10-8-6-7-9-11-18/h12,15-16,18,20-21,27H,6-11,13-14H2,1-5H3/t20-,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50188394
PNG
((+)-N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)...)
Show SMILES COc1ccc2n(C)cc(C(C)CNC(C)=O)c2c1
Show InChI InChI=1S/C15H20N2O2/c1-10(8-16-11(2)18)14-9-17(3)15-6-5-12(19-4)7-13(14)15/h5-7,9-10H,8H2,1-4H3,(H,16,18)
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0.270n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50121425
PNG
((6aR,10aR)-3-(2,2-Dichloro-1-hexyl-cyclopropyl)-6,...)
Show SMILES CCCCCCC1(CC1(Cl)Cl)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H34Cl2O2/c1-5-6-7-8-11-24(15-25(24,26)27)17-13-20(28)22-18-12-16(2)9-10-19(18)23(3,4)29-21(22)14-17/h9,13-14,18-19,28H,5-8,10-12,15H2,1-4H3/t18-,19-,24?/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55,940 from mouse spleen synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50121425
PNG
((6aR,10aR)-3-(2,2-Dichloro-1-hexyl-cyclopropyl)-6,...)
Show SMILES CCCCCCC1(CC1(Cl)Cl)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H34Cl2O2/c1-5-6-7-8-11-24(15-25(24,26)27)17-13-20(28)22-18-12-16(2)9-10-19(18)23(3,4)29-21(22)14-17/h9,13-14,18-19,28H,5-8,10-12,15H2,1-4H3/t18-,19-,24?/m1/s1
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0.290n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241662
PNG
(CHEMBL4104741)
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241660
PNG
(CHEMBL4084398)
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain


J Med Chem 41: 1195-200 (1998)


Article DOI: 10.1021/jm970277i
BindingDB Entry DOI: 10.7270/Q22806QW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55,940 from purified rat forbrain synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213607
PNG
((6aR,10aR)-3-(2-cyclopentylpropan-2-yl)-6,6,9-trim...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCC1 |t:1|
Show InChI InChI=1S/C24H34O2/c1-15-10-11-19-18(12-15)22-20(25)13-17(14-21(22)26-24(19,4)5)23(2,3)16-8-6-7-9-16/h10,13-14,16,18-19,25H,6-9,11-12H2,1-5H3/t18-,19-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.350n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.390n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213607
PNG
((6aR,10aR)-3-(2-cyclopentylpropan-2-yl)-6,6,9-trim...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCC1 |t:1|
Show InChI InChI=1S/C24H34O2/c1-15-10-11-19-18(12-15)22-20(25)13-17(14-21(22)26-24(19,4)5)23(2,3)16-8-6-7-9-16/h10,13-14,16,18-19,25H,6-9,11-12H2,1-5H3/t18-,19-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50188394
PNG
((+)-N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)...)
Show SMILES COc1ccc2n(C)cc(C(C)CNC(C)=O)c2c1
Show InChI InChI=1S/C15H20N2O2/c1-10(8-16-11(2)18)14-9-17(3)15-6-5-12(19-4)7-13(14)15/h5-7,9-10H,8H2,1-4H3,(H,16,18)
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0.410n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213599
PNG
((6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-tr...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCBr |t:1|
Show InChI InChI=1S/C23H33BrO2/c1-15-8-9-18-17(12-15)21-19(25)13-16(14-20(21)26-23(18,4)5)22(2,3)10-6-7-11-24/h8,13-14,17-18,25H,6-7,9-12H2,1-5H3/t17-,18-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063884
PNG
((6aR,10aR)-3-(1-Hexyl-cyclopropyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC1(CC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:18|
Show InChI InChI=1S/C25H36O2/c1-5-6-7-8-11-25(12-13-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.440n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55,940 from purified rat forbrain synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50063884
PNG
((6aR,10aR)-3-(1-Hexyl-cyclopropyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC1(CC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:18|
Show InChI InChI=1S/C25H36O2/c1-5-6-7-8-11-25(12-13-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.440n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50130623
PNG
((6aR,10aR)-3-(1-hexylcyclopentyl)-6,6,9-trimethyl-...)
Show SMILES CCCCCCC1(CCCC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C27H40O2/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/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50130623
PNG
((6aR,10aR)-3-(1-hexylcyclopentyl)-6,6,9-trimethyl-...)
Show SMILES CCCCCCC1(CCCC1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C27H40O2/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/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM82276
PNG
(L31,P34-NPY,human | NPY Leu31, Pro34, human, rat |...)
Show InChI InChI=1S/C188H282N54O56S/c1-15-94(8)148(178(292)231-127(81-139(191)251)165(279)223-122(74-92(4)5)168(282)235-147(93(6)7)177(291)237-149(99(13)245)179(293)220-119(31-21-66-206-188(200)201)183(297)241-70-25-35-137(241)174(288)218-114(30-20-65-205-187(198)199)155(269)221-120(150(193)264)76-101-39-49-107(247)50-40-101)236-169(283)125(79-104-45-55-110(250)56-46-104)226-164(278)126(80-105-86-202-90-208-105)227-157(271)113(29-19-64-204-186(196)197)216-161(275)121(73-91(2)3)222-153(267)96(10)210-170(284)132(88-243)233-163(277)124(78-103-43-53-109(249)54-44-103)225-162(276)123(77-102-41-51-108(248)52-42-102)224-156(270)112(28-18-63-203-185(194)195)214-151(265)95(9)209-154(268)117(61-72-299-14)217-166(280)129(84-145(260)261)229-159(273)116(58-60-143(256)257)215-152(266)97(11)211-173(287)135-33-23-67-238(135)180(294)98(12)212-160(274)128(83-144(258)259)228-158(272)115(57-59-142(254)255)213-141(253)87-207-172(286)134-32-22-69-240(134)184(298)131(82-140(192)252)232-167(281)130(85-146(262)263)230-175(289)138-36-26-71-242(138)182(296)118(27-16-17-62-189)219-171(285)133(89-244)234-176(290)136-34-24-68-239(136)181(295)111(190)75-100-37-47-106(246)48-38-100/h37-56,86,90-99,111-138,147-149,243-250H,15-36,57-85,87-89,189-190H2,1-14H3,(H2,191,251)(H2,192,252)(H2,193,264)(H,202,208)(H,207,286)(H,209,268)(H,210,284)(H,211,287)(H,212,274)(H,213,253)(H,214,265)(H,215,266)(H,216,275)(H,217,280)(H,218,288)(H,219,285)(H,220,293)(H,221,269)(H,222,267)(H,223,279)(H,224,270)(H,225,276)(H,226,278)(H,227,271)(H,228,272)(H,229,273)(H,230,289)(H,231,292)(H,232,281)(H,233,277)(H,234,290)(H,235,282)(H,236,283)(H,237,291)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,147-,148-,149-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50188417
PNG
(CHEMBL377101 | N-(2-[5-methoxy-1-methyl-1H-indol-3...)
Show SMILES CCCC(=O)NCC(C)c1cn(C)c2ccc(OC)cc12
Show InChI InChI=1S/C17H24N2O2/c1-5-6-17(20)18-10-12(2)15-11-19(3)16-8-7-13(21-4)9-14(15)16/h7-9,11-12H,5-6,10H2,1-4H3,(H,18,20)
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0.470n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
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
NPY5R


(Rat 6B)
BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55,940 from mouse spleen synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50188394
PNG
((+)-N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)...)
Show SMILES COc1ccc2n(C)cc(C(C)CNC(C)=O)c2c1
Show InChI InChI=1S/C15H20N2O2/c1-10(8-16-11(2)18)14-9-17(3)15-6-5-12(19-4)7-13(14)15/h5-7,9-10H,8H2,1-4H3,(H,16,18)
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0.5n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells


J Med Chem 49: 3509-19 (2006)


Article DOI: 10.1021/jm0512544
BindingDB Entry DOI: 10.7270/Q2JW8DJQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen


J Med Chem 41: 1195-200 (1998)


Article DOI: 10.1021/jm970277i
BindingDB Entry DOI: 10.7270/Q22806QW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55,940 from mouse spleen synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:20|
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55,940 as radioligand


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50133544
PNG
((6aR,10aR)-3-(1-Cyclohexyl-1-methyl-ethyl)-6,6,9-t...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCCC1 |t:1|
Show InChI InChI=1S/C25H36O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h11,14-15,17,19-20,26H,6-10,12-13H2,1-5H3/t19-,20-/m1/s1
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0.570n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM84999
PNG
(PYY,[leu31,Pro34], human)
Show InChI InChI=1S/C194H295N53O58/c1-17-101(12)155(241-182(294)144-37-25-73-244(144)187(299)117(196)82-106-39-49-112(251)50-40-106)184(296)224-125(29-18-19-67-195)188(300)245-74-27-36-143(245)181(293)222-122(60-64-151(261)262)159(271)216-104(15)186(298)243-72-24-34-141(243)179(291)212-92-148(258)217-121(59-63-150(259)260)163(275)237-138(90-154(267)268)167(279)215-103(14)158(270)240-149(94-249)305(304)247-76-28-38-145(247)183(295)223-124(62-66-153(265)266)164(276)220-123(61-65-152(263)264)165(277)226-128(78-97(4)5)170(282)235-136(88-146(197)256)175(287)219-118(30-20-68-208-191(199)200)160(272)231-133(84-108-43-53-114(253)54-44-108)173(285)232-132(83-107-41-51-113(252)52-42-107)166(278)214-102(13)157(269)239-140(93-248)178(290)230-127(77-96(2)3)168(280)218-119(31-21-69-209-192(201)202)161(273)234-135(87-111-91-207-95-213-111)174(286)233-134(85-109-45-55-115(254)56-46-109)172(284)227-130(80-99(8)9)171(283)236-137(89-147(198)257)176(288)228-129(79-98(6)7)169(281)229-131(81-100(10)11)177(289)242-156(105(16)250)185(297)225-126(33-23-71-211-194(205)206)189(301)246-75-26-35-142(246)180(292)221-120(32-22-70-210-193(203)204)162(274)238-139(190(302)303)86-110-47-57-116(255)58-48-110/h39-58,91,95-105,117-145,149,155-156,248-255H,17-38,59-90,92-94,195-196H2,1-16H3,(H2,197,256)(H2,198,257)(H,207,213)(H,212,291)(H,214,278)(H,215,279)(H,216,271)(H,217,258)(H,218,280)(H,219,287)(H,220,276)(H,221,292)(H,222,293)(H,223,295)(H,224,296)(H,225,297)(H,226,277)(H,227,284)(H,228,288)(H,229,281)(H,230,290)(H,231,272)(H,232,285)(H,233,286)(H,234,273)(H,235,282)(H,236,283)(H,237,275)(H,238,274)(H,239,269)(H,240,270)(H,241,294)(H,242,289)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,302,303)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t101?,102-,103-,104-,105+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,149+,155-,156-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM82276
PNG
(L31,P34-NPY,human | NPY Leu31, Pro34, human, rat |...)
Show InChI InChI=1S/C188H282N54O56S/c1-15-94(8)148(178(292)231-127(81-139(191)251)165(279)223-122(74-92(4)5)168(282)235-147(93(6)7)177(291)237-149(99(13)245)179(293)220-119(31-21-66-206-188(200)201)183(297)241-70-25-35-137(241)174(288)218-114(30-20-65-205-187(198)199)155(269)221-120(150(193)264)76-101-39-49-107(247)50-40-101)236-169(283)125(79-104-45-55-110(250)56-46-104)226-164(278)126(80-105-86-202-90-208-105)227-157(271)113(29-19-64-204-186(196)197)216-161(275)121(73-91(2)3)222-153(267)96(10)210-170(284)132(88-243)233-163(277)124(78-103-43-53-109(249)54-44-103)225-162(276)123(77-102-41-51-108(248)52-42-102)224-156(270)112(28-18-63-203-185(194)195)214-151(265)95(9)209-154(268)117(61-72-299-14)217-166(280)129(84-145(260)261)229-159(273)116(58-60-143(256)257)215-152(266)97(11)211-173(287)135-33-23-67-238(135)180(294)98(12)212-160(274)128(83-144(258)259)228-158(272)115(57-59-142(254)255)213-141(253)87-207-172(286)134-32-22-69-240(134)184(298)131(82-140(192)252)232-167(281)130(85-146(262)263)230-175(289)138-36-26-71-242(138)182(296)118(27-16-17-62-189)219-171(285)133(89-244)234-176(290)136-34-24-68-239(136)181(295)111(190)75-100-37-47-106(246)48-38-100/h37-56,86,90-99,111-138,147-149,243-250H,15-36,57-85,87-89,189-190H2,1-14H3,(H2,191,251)(H2,192,252)(H2,193,264)(H,202,208)(H,207,286)(H,209,268)(H,210,284)(H,211,287)(H,212,274)(H,213,253)(H,214,265)(H,215,266)(H,216,275)(H,217,280)(H,218,288)(H,219,285)(H,220,293)(H,221,269)(H,222,267)(H,223,279)(H,224,270)(H,225,276)(H,226,278)(H,227,271)(H,228,272)(H,229,273)(H,230,289)(H,231,292)(H,232,281)(H,233,277)(H,234,290)(H,235,282)(H,236,283)(H,237,291)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,147-,148-,149-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063882
PNG
((6aR,10aR)-3-(hept-1-ynyl)-6,6,9-trimethyl-6a,7,10...)
Show SMILES CCCCCC#Cc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:15|
Show InChI InChI=1S/C23H30O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h11,14-15,18-19,24H,5-8,12-13H2,1-4H3/t18-,19-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain


J Med Chem 41: 1195-200 (1998)


Article DOI: 10.1021/jm970277i
BindingDB Entry DOI: 10.7270/Q22806QW
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50133544
PNG
((6aR,10aR)-3-(1-Cyclohexyl-1-methyl-ethyl)-6,6,9-t...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCCC1 |t:1|
Show InChI InChI=1S/C25H36O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h11,14-15,17,19-20,26H,6-10,12-13H2,1-5H3/t19-,20-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50063882
PNG
((6aR,10aR)-3-(hept-1-ynyl)-6,6,9-trimethyl-6a,7,10...)
Show SMILES CCCCCC#Cc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:15|
Show InChI InChI=1S/C23H30O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h11,14-15,18-19,24H,5-8,12-13H2,1-4H3/t18-,19-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from rat brain CB1 receptor


Bioorg Med Chem Lett 16: 1616-20 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.026
BindingDB Entry DOI: 10.7270/Q2833RMF
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM82277
PNG
(NPY2-36, human | NPY2-36, rat, human)
Show InChI InChI=1S/C180H276N54O55S/c1-15-88(7)140(171(284)225-121(76-132(183)243)161(274)217-116(70-87(5)6)164(277)230-141(89(8)16-2)172(285)231-142(94(13)237)173(286)213-108(32-23-64-199-180(192)193)149(262)211-110(52-55-131(182)242)154(267)209-106(30-21-62-197-178(188)189)150(263)215-114(143(185)256)71-95-36-44-100(238)45-37-95)229-165(278)119(74-98-42-50-103(241)51-43-98)220-160(273)120(75-99-81-194-85-201-99)221-152(265)107(31-22-63-198-179(190)191)210-157(270)115(69-86(3)4)216-146(259)91(10)203-166(279)126(83-235)228-159(272)118(73-97-40-48-102(240)49-41-97)219-158(271)117(72-96-38-46-101(239)47-39-96)218-151(264)105(29-20-61-196-177(186)187)207-144(257)90(9)202-148(261)112(58-68-290-14)212-162(275)123(79-138(252)253)223-155(268)111(54-57-136(248)249)208-145(258)92(11)204-169(282)129-34-25-65-232(129)174(287)93(12)205-156(269)122(78-137(250)251)222-153(266)109(53-56-135(246)247)206-134(245)82-200-168(281)128-33-24-66-233(128)176(289)125(77-133(184)244)226-163(276)124(80-139(254)255)224-170(283)130-35-26-67-234(130)175(288)113(27-17-18-59-181)214-167(280)127(84-236)227-147(260)104-28-19-60-195-104/h36-51,81,85-94,104-130,140-142,195,235-241H,15-35,52-80,82-84,181H2,1-14H3,(H2,182,242)(H2,183,243)(H2,184,244)(H2,185,256)(H,194,201)(H,200,281)(H,202,261)(H,203,279)(H,204,282)(H,205,269)(H,206,245)(H,207,257)(H,208,258)(H,209,267)(H,210,270)(H,211,262)(H,212,275)(H,213,286)(H,214,280)(H,215,263)(H,216,259)(H,217,274)(H,218,264)(H,219,271)(H,220,273)(H,221,265)(H,222,266)(H,223,268)(H,224,283)(H,225,284)(H,226,276)(H,227,260)(H,228,272)(H,229,278)(H,230,277)(H,231,285)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,186,187,196)(H4,188,189,197)(H4,190,191,198)(H4,192,193,199)/t88-,89-,90-,91-,92-,93-,94+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,140-,141-,142-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Bayer Corporation

Curated by PDSP Ki Database




J Biol Chem 271: 26315-9 (1996)


BindingDB Entry DOI: 10.7270/Q20G3HPR
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12 |r|
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0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50121428
PNG
((6aR,10aR)-3-(2,2-Dibromo-1-hexyl-cyclopropyl)-6,6...)
Show SMILES CCCCCCC1(CC1(Br)Br)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H34Br2O2/c1-5-6-7-8-11-24(15-25(24,26)27)17-13-20(28)22-18-12-16(2)9-10-19(18)23(3,4)29-21(22)14-17/h9,13-14,18-19,28H,5-8,10-12,15H2,1-4H3/t18-,19-,24?/m1/s1
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0.710n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55,940 from purified rat forbrain synaptosomes


Bioorg Med Chem Lett 12: 3583-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K936VT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50121428
PNG
((6aR,10aR)-3-(2,2-Dibromo-1-hexyl-cyclopropyl)-6,6...)
Show SMILES CCCCCCC1(CC1(Br)Br)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H34Br2O2/c1-5-6-7-8-11-24(15-25(24,26)27)17-13-20(28)22-18-12-16(2)9-10-19(18)23(3,4)29-21(22)14-17/h9,13-14,18-19,28H,5-8,10-12,15H2,1-4H3/t18-,19-,24?/m1/s1
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0.710n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair
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