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Compile Data Set for Download or QSAR

Found 7952 hits with Last Name = 'gu' and Initial = 'y'   
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
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50235937
PNG
(CHEMBL4095917)
Show SMILES CN1CCN(CC1)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=NC#N
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0.0800n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL




J Med Chem 60: 2629-2650 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01065
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118178
PNG
(CHEMBL3613172)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)CCc1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C32H40N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10,12,17,23,25,28-29,35H,7-9,11,13-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/s2
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0.113n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118191
PNG
(CHEMBL3613173)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)Cc1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C31H38N2O2.ClH/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;/h2-6,9,11,16,22,24,27-28,34H,7-8,10,12-15,17-20H2,1H3;1H/t24-,27-,28+,30-,31-;/s2
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0.136n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.149n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336596
PNG
(CHEMBL3216716 | [[4,5alpha-Epoxy-3-hydroxy-17-meth...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]5(CC[C@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:16:6.7.8|
Show InChI InChI=1S/C28H34N2O5/c1-30-14-13-27-24-19-9-10-21(31)25(24)35-26(27)20(29-17-23(32)33)11-12-28(27,22(30)16-19)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,20,22,26,29,31H,5,8,11-17H2,1H3,(H,32,33)/t20-,22+,26-,27-,28+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.178n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50118177
PNG
(CHEMBL3613171)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)\C=C\c1ccoc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C30H36N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26-,27+,29-,30-;/s2
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0.182n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336597
PNG
(CHEMBL3216475 | [[4,5alpha-Epoxy-3-hydroxy-17-meth...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]5(CC[C@@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:16:6.7.8|
Show InChI InChI=1S/C28H34N2O5/c1-30-14-13-27-24-19-9-10-21(31)25(24)35-26(27)20(29-17-23(32)33)11-12-28(27,22(30)16-19)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,20,22,26,29,31H,5,8,11-17H2,1H3,(H,32,33)/t20-,22-,26+,27+,28-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118191
PNG
(CHEMBL3613173)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)Cc1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C31H38N2O2.ClH/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;/h2-6,9,11,16,22,24,27-28,34H,7-8,10,12-15,17-20H2,1H3;1H/t24-,27-,28+,30-,31-;/s2
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0.197n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213889
PNG
(3-[(Z)-5,6,7,8-tetrahydro-naphthalen-1-ylimino]-2-...)
Show SMILES CSC(=S)N1CC2(CCCCC2)CS\C1=N/c1cccc2CCCCc12
Show InChI InChI=1S/C21H28N2S3/c1-25-20(24)23-14-21(12-5-2-6-13-21)15-26-19(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h7,9,11H,2-6,8,10,12-15H2,1H3/b22-19-
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0.200n/an/an/an/an/an/an/an/a



Shionogi & Co. Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 17: 3925-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.099
BindingDB Entry DOI: 10.7270/Q2RX9BR5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM17689
PNG
(2-aminobenzimidazole, 14 | N-{4-chloro-3-[(4-methy...)
Show SMILES COc1cc2nccc(Oc3ccc4nc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)[nH]c4c3)c2cc1OC
Show InChI InChI=1S/C30H31ClN6O3/c1-36-10-12-37(13-11-36)18-19-14-20(4-6-23(19)31)33-30-34-24-7-5-21(15-26(24)35-30)40-27-8-9-32-25-17-29(39-3)28(38-2)16-22(25)27/h4-9,14-17H,10-13,18H2,1-3H3,(H2,33,34,35)
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0.200 -54.8n/an/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336591
PNG
((1R,5R,13R,17S)-10-hydroxy-4,13-dimethyl-17-(3-phe...)
Show SMILES CN1CC[C@]23c4c5O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1Cc4ccc5O |r|
Show InChI InChI=1S/C27H31NO4/c1-25-22(30)12-13-27(31-16-6-9-18-7-4-3-5-8-18)21-17-19-10-11-20(29)24(32-25)23(19)26(25,27)14-15-28(21)2/h3-5,7-8,10-11,21,29H,6,9,12-17H2,1-2H3/t21-,25+,26+,27-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336600
PNG
(CHEMBL3216936 | [[17-Cyclopropylmethyl-4,5alpha-ep...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CC[C@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:19:6.7.8|
Show InChI InChI=1S/C31H38N2O5/c34-24-11-10-22-17-25-31(37-16-4-7-20-5-2-1-3-6-20)13-12-23(32-18-26(35)36)29-30(31,27(22)28(24)38-29)14-15-33(25)19-21-8-9-21/h1-3,5-6,10-11,21,23,25,29,32,34H,4,7-9,12-19H2,(H,35,36)/t23-,25+,29-,30-,31+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118177
PNG
(CHEMBL3613171)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)\C=C\c1ccoc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C30H36N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26-,27+,29-,30-;/s2
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0.204n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118178
PNG
(CHEMBL3613172)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)CCc1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C32H40N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10,12,17,23,25,28-29,35H,7-9,11,13-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/s2
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0.229n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50235934
PNG
(CHEMBL4086416)
Show SMILES [H][C@]12C[C@@H](CN1CCOC2)n1c2ccc(\C=C3\c4ccc(F)cc4OCc4c(F)cccc34)cc2[nH]c1=NC#N |r|
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0.230n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL




J Med Chem 60: 2629-2650 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01065
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118184
PNG
(CHEMBL3613163)
Show SMILES Cl.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)\C=C\c1ccoc1 |r,c:26|
Show InChI InChI=1/C30H34N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-10,13-14,19-20,23,26-27,33H,2-3,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26-,27+,29-,30-;/s2
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0.230n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118177
PNG
(CHEMBL3613171)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)\C=C\c1ccoc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C30H36N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-5,7,9-10,13-14,19-20,23,26-27,33H,2-3,6,8,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26-,27+,29-,30-;/s2
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0.232n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.238n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)

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


(Mus musculus (Mouse))
BDBM50118182
PNG
(CHEMBL3613165)
Show SMILES CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)Cc1ccccc1 |r,c:42|
Show InChI InChI=1/C31H36N2O2.C10H16O4S/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-6,9-12,16,22,24,27-28,34H,7-8,13-15,17-20H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t24-,27-,28+,30-,31-;/s2
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0.240n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336601
PNG
(CHEMBL3216476 | [[17-Cyclopropylmethyl-4,5alpha-ep...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CC[C@@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:19:6.7.8|
Show InChI InChI=1S/C31H38N2O5/c34-24-11-10-22-17-25-31(37-16-4-7-20-5-2-1-3-6-20)13-12-23(32-18-26(35)36)29-30(31,27(22)28(24)38-29)14-15-33(25)19-21-8-9-21/h1-3,5-6,10-11,21,23,25,29,32,34H,4,7-9,12-19H2,(H,35,36)/t23-,25-,29+,30+,31-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118190
PNG
(CHEMBL3613174)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)c1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C30H36N2O2.ClH/c1-31(28(34)21-5-3-2-4-6-21)26-18-29-13-14-32(19-20-7-8-20)27-12-10-23(26)17-30(27,29)16-22-9-11-24(33)15-25(22)29;/h2-6,9,11,15,20,23,26-27,33H,7-8,10,12-14,16-19H2,1H3;1H/t23-,26-,27+,29-,30-;/s2
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0.280n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086433
PNG
(CHEMBL3426034)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3/t16-,17-
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0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50235935
PNG
(CHEMBL4088896)
Show SMILES C[C@H](CN1CCOCC1)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=NC(N)=O |r|
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0.330n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL




J Med Chem 60: 2629-2650 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01065
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |r|
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50235936
PNG
(CHEMBL4099276)
Show SMILES C[C@H](CN1CCOCC1)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=NC#N |r|
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0.400n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL




J Med Chem 60: 2629-2650 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01065
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |r|
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118182
PNG
(CHEMBL3613165)
Show SMILES CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)Cc1ccccc1 |r,c:42|
Show InChI InChI=1/C31H36N2O2.C10H16O4S/c1-32(29(35)15-21-5-3-2-4-6-21)27-19-30-13-14-33(20-22-7-8-22)28-12-10-24(27)18-31(28,30)17-23-9-11-25(34)16-26(23)30;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-6,9-12,16,22,24,27-28,34H,7-8,13-15,17-20H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t24-,27-,28+,30-,31-;/s2
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0.420n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.431n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086438
PNG
(CHEMBL3426039)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.69,7.38,;6.68,6.15,;5.35,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.02,6.16,;1.34,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.39,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.02,1.54,;-5.41,.92,;-6.43,2.07,;-5.65,3.4,;-4.15,3.07,)|
Show InChI InChI=1/C21H25N3O2S/c1-13-8-14(19-11-22-12-27-19)9-17-18(10-20(25)24(2)21(13)17)23-15-4-6-16(26-3)7-5-15/h8-12,15-16,23H,4-7H2,1-3H3/t15-,16-
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0.450n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118183
PNG
(CHEMBL3613164)
Show SMILES Cl.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)CCc1ccccc1 |r,c:26|
Show InChI InChI=1/C32H38N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10-13,17,23,25,28-29,35H,7-9,14-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/s2
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0.470n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM17703
PNG
(2-aminobenzoxazole, 28 | N-(4-chloro-3-{[(2S)-1-me...)
Show SMILES COc1cc2ncnc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC |r|
Show InChI InChI=1S/C29H28ClN5O5/c1-35-10-4-5-18(35)15-38-25-11-17(6-8-21(25)30)33-29-34-23-12-19(7-9-24(23)40-29)39-28-20-13-26(36-2)27(37-3)14-22(20)31-16-32-28/h6-9,11-14,16,18H,4-5,10,15H2,1-3H3,(H,33,34)/t18-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM17705
PNG
(2-aminobenzoxazole, 30 | N-{4-chloro-3-[(4-methylp...)
Show SMILES COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC
Show InChI InChI=1S/C30H30ClN5O4/c1-35-10-12-36(13-11-35)18-19-14-20(4-6-23(19)31)33-30-34-25-15-21(5-7-27(25)40-30)39-26-8-9-32-24-17-29(38-3)28(37-2)16-22(24)26/h4-9,14-17H,10-13,18H2,1-3H3,(H,33,34)
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0.5n/an/an/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM17704
PNG
(2-aminobenzoxazole, 29 | N-(4-chloro-3-{[(2S)-1-me...)
Show SMILES COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCCN6C)c5)nc4c3)c2cc1OC |r|
Show InChI InChI=1S/C30H29ClN4O5/c1-35-12-4-5-19(35)17-38-27-13-18(6-8-22(27)31)33-30-34-24-14-20(7-9-26(24)40-30)39-25-10-11-32-23-16-29(37-3)28(36-2)15-21(23)25/h6-11,13-16,19H,4-5,12,17H2,1-3H3,(H,33,34)/t19-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
BindingDB Entry DOI: 10.7270/Q21V5C74
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118183
PNG
(CHEMBL3613164)
Show SMILES Cl.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)CCc1ccccc1 |r,c:26|
Show InChI InChI=1/C32H38N2O2.ClH/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;/h2-6,10-13,17,23,25,28-29,35H,7-9,14-16,18-21H2,1H3;1H/t25-,28-,29+,31-,32-;/s2
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UniChem
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0.510n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50336591
PNG
((1R,5R,13R,17S)-10-hydroxy-4,13-dimethyl-17-(3-phe...)
Show SMILES CN1CC[C@]23c4c5O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1Cc4ccc5O |r|
Show InChI InChI=1S/C27H31NO4/c1-25-22(30)12-13-27(31-16-6-9-18-7-4-3-5-8-18)21-17-19-10-11-20(29)24(32-25)23(19)26(25,27)14-15-28(21)2/h3-5,7-8,10-11,21,29H,6,9,12-17H2,1-2H3/t21-,25+,26+,27-/m1/s1
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0.540n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118190
PNG
(CHEMBL3613174)
Show SMILES Cl.[H][C@]12CC[C@]3([H])N(CC4CC4)CC[C@@]4(C[C@H]1N(C)C(=O)c1ccccc1)c1cc(O)ccc1C[C@@]34C2 |r|
Show InChI InChI=1/C30H36N2O2.ClH/c1-31(28(34)21-5-3-2-4-6-21)26-18-29-13-14-32(19-20-7-8-20)27-12-10-23(26)17-30(27,29)16-22-9-11-24(33)15-25(22)29;/h2-6,9,11,15,20,23,26-27,33H,7-8,10,12-14,16-19H2,1H3;1H/t23-,26-,27+,29-,30-;/s2
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0.543n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50118184
PNG
(CHEMBL3613163)
Show SMILES Cl.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@H]2N(C)C(=O)\C=C\c1ccoc1 |r,c:26|
Show InChI InChI=1/C30H34N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-10,13-14,19-20,23,26-27,33H,2-3,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26-,27+,29-,30-;/s2
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0.570n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50012961
PNG
((-)-(S)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-hydro...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)ccc1OC
Show InChI InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
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0.633n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50336601
PNG
(CHEMBL3216476 | [[17-Cyclopropylmethyl-4,5alpha-ep...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CC[C@@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:19:6.7.8|
Show InChI InChI=1S/C31H38N2O5/c34-24-11-10-22-17-25-31(37-16-4-7-20-5-2-1-3-6-20)13-12-23(32-18-26(35)36)29-30(31,27(22)28(24)38-29)14-15-33(25)19-21-8-9-21/h1-3,5-6,10-11,21,23,25,29,32,34H,4,7-9,12-19H2,(H,35,36)/t23-,25-,29+,30+,31-/m1/s1
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0.640n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50336600
PNG
(CHEMBL3216936 | [[17-Cyclopropylmethyl-4,5alpha-ep...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CC[C@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:19:6.7.8|
Show InChI InChI=1S/C31H38N2O5/c34-24-11-10-22-17-25-31(37-16-4-7-20-5-2-1-3-6-20)13-12-23(32-18-26(35)36)29-30(31,27(22)28(24)38-29)14-15-33(25)19-21-8-9-21/h1-3,5-6,10-11,21,23,25,29,32,34H,4,7-9,12-19H2,(H,35,36)/t23-,25+,29-,30-,31+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50213889
PNG
(3-[(Z)-5,6,7,8-tetrahydro-naphthalen-1-ylimino]-2-...)
Show SMILES CSC(=S)N1CC2(CCCCC2)CS\C1=N/c1cccc2CCCCc12
Show InChI InChI=1S/C21H28N2S3/c1-25-20(24)23-14-21(12-5-2-6-13-21)15-26-19(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h7,9,11H,2-6,8,10,12-15H2,1H3/b22-19-
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0.700n/an/an/an/an/an/an/an/a



Shionogi & Co. Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mouse CB2 receptor


Bioorg Med Chem Lett 17: 3925-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.099
BindingDB Entry DOI: 10.7270/Q2RX9BR5
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086434
PNG
(CHEMBL3426035)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C23H29N3O3S/c1-15-10-16(21-13-24-14-30-21)11-19-20(12-22(27)26(2)23(15)19)25-17-4-6-18(7-5-17)29-9-8-28-3/h10-14,17-18,25H,4-9H2,1-3H3/t17-,18-
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0.700n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50336597
PNG
(CHEMBL3216475 | [[4,5alpha-Epoxy-3-hydroxy-17-meth...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]5(CC[C@@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:16:6.7.8|
Show InChI InChI=1S/C28H34N2O5/c1-30-14-13-27-24-19-9-10-21(31)25(24)35-26(27)20(29-17-23(32)33)11-12-28(27,22(30)16-19)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,20,22,26,29,31H,5,8,11-17H2,1H3,(H,32,33)/t20-,22-,26+,27+,28-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50235981
PNG
(CHEMBL4063735)
Show SMILES C[C@H](CN1CCOCC1)n1c2ccc(\C=C3/c4ccc(F)cc4COc4cc(F)ccc34)cc2[nH]c1=NC#N |r|
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0.790n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL




J Med Chem 60: 2629-2650 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01065
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213881
PNG
(3-[(Z)-2-isopropyl-phenylimino]-2-thia-4-aza-spiro...)
Show SMILES CSC(=S)N1CC2(CCCCC2)CS\C1=N/c1ccccc1C(C)C
Show InChI InChI=1S/C20H28N2S3/c1-15(2)16-9-5-6-10-17(16)21-18-22(19(23)24-3)13-20(14-25-18)11-7-4-8-12-20/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/b21-18-
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0.800n/an/an/an/an/an/an/an/a



Shionogi & Co. Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 17: 3925-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.099
BindingDB Entry DOI: 10.7270/Q2RX9BR5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50336596
PNG
(CHEMBL3216716 | [[4,5alpha-Epoxy-3-hydroxy-17-meth...)
Show SMILES Cl.Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]5(CC[C@H]2NCC(O)=O)OCCCc1ccccc1)ccc3O |r,TLB:12:11:16:6.7.8|
Show InChI InChI=1S/C28H34N2O5/c1-30-14-13-27-24-19-9-10-21(31)25(24)35-26(27)20(29-17-23(32)33)11-12-28(27,22(30)16-19)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,20,22,26,29,31H,5,8,11-17H2,1H3,(H,32,33)/t20-,22+,26-,27-,28+/m0/s1
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0.810n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50118180
PNG
(CHEMBL3613167)
Show SMILES Cl.[H][C@]12C[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)[C@@]4([H])C=C1)C[C@@H]2N(C)C(=O)\C=C\c1ccoc1 |r,c:26|
Show InChI InChI=1/C30H34N2O3.ClH/c1-31(28(34)9-4-21-10-13-35-19-21)26-17-29-11-12-32(18-20-2-3-20)27-8-6-23(26)16-30(27,29)15-22-5-7-24(33)14-25(22)29;/h4-10,13-14,19-20,23,26-27,33H,2-3,11-12,15-18H2,1H3;1H/b9-4+;/t23-,26+,27+,29-,30-;/s2
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0.820n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum


Bioorg Med Chem 23: 6271-9 (2015)


BindingDB Entry DOI: 10.7270/Q2V126M1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50336593
PNG
(2-{[(1S,5R,13R,14R,17S)-10-hydroxy-17-methoxy-4-me...)
Show SMILES CO[C@]12CC[C@@H](NCC(O)=O)[C@@H]3Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C20H26N2O5/c1-22-8-7-19-16-11-3-4-13(23)17(16)27-18(19)12(21-10-15(24)25)5-6-20(19,26-2)14(22)9-11/h3-4,12,14,18,21,23H,5-10H2,1-2H3,(H,24,25)/t12-,14-,18+,19+,20-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting


J Med Chem 54: 980-8 (2011)


Article DOI: 10.1021/jm101211p
BindingDB Entry DOI: 10.7270/Q2MP53KV
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.851n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
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