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2 similar compounds to monomer 50121639

Compile data set for download or QSAR
Wt: 530.7
BDBM50101617
Wt: 473.6
BDBM50121638

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50101617,50121638   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50121638
PNG
(1-[3-(Adamantan-1-ylamino)-3,4-dihydro-1H-isoquino...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C30H39N3O2/c1-18-7-25(34)8-19(2)26(18)13-27(31)29(35)33-17-24-6-4-3-5-23(24)12-28(33)32-30-14-20-9-21(15-30)11-22(10-20)16-30/h3-8,20-22,27-28,32,34H,9-17,31H2,1-2H3/t20?,21?,22?,27-,28?,30?/m0/s1
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0.260n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity of compound towards the Opioid receptor delta 1 in rat synaptosomal membrane was determined using [3H]-DPDPE as radioligand


J Med Chem 45: 5506-13 (2002)


Article DOI: 10.1021/jm020330p
BindingDB Entry DOI: 10.7270/Q2DN44DF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50121638
PNG
(1-[3-(Adamantan-1-ylamino)-3,4-dihydro-1H-isoquino...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C30H39N3O2/c1-18-7-25(34)8-19(2)26(18)13-27(31)29(35)33-17-24-6-4-3-5-23(24)12-28(33)32-30-14-20-9-21(15-30)11-22(10-20)16-30/h3-8,20-22,27-28,32,34H,9-17,31H2,1-2H3/t20?,21?,22?,27-,28?,30?/m0/s1
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0.760n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity of compound towards the Opioid receptor mu 1 in rat synaptosomal membrane was determined using [3H]-DAGO as radioligand


J Med Chem 45: 5506-13 (2002)


Article DOI: 10.1021/jm020330p
BindingDB Entry DOI: 10.7270/Q2DN44DF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50101617
PNG
(1-Adamantan-1-yl-3-{2-[2-amino-3-(4-hydroxy-2,6-di...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C32H42N4O3/c1-19-7-27(37)8-20(2)28(19)13-29(33)30(38)36-18-25-6-4-3-5-24(25)12-26(36)17-34-31(39)35-32-14-21-9-22(15-32)11-23(10-21)16-32/h3-8,21-23,26,29,37H,9-18,33H2,1-2H3,(H2,34,35,39)/t21?,22?,23?,26-,29-,32?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50101617
PNG
(1-Adamantan-1-yl-3-{2-[2-amino-3-(4-hydroxy-2,6-di...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C32H42N4O3/c1-19-7-27(37)8-20(2)28(19)13-29(33)30(38)36-18-25-6-4-3-5-24(25)12-26(36)17-34-31(39)35-32-14-21-9-22(15-32)11-23(10-21)16-32/h3-8,21-23,26,29,37H,9-18,33H2,1-2H3,(H2,34,35,39)/t21?,22?,23?,26-,29-,32?/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity at cloned human delta-opioid receptor


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50101617
PNG
(1-Adamantan-1-yl-3-{2-[2-amino-3-(4-hydroxy-2,6-di...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C32H42N4O3/c1-19-7-27(37)8-20(2)28(19)13-29(33)30(38)36-18-25-6-4-3-5-24(25)12-26(36)17-34-31(39)35-32-14-21-9-22(15-32)11-23(10-21)16-32/h3-8,21-23,26,29,37H,9-18,33H2,1-2H3,(H2,34,35,39)/t21?,22?,23?,26-,29-,32?/m0/s1
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n/an/an/an/a 12n/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50101617
PNG
(1-Adamantan-1-yl-3-{2-[2-amino-3-(4-hydroxy-2,6-di...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C32H42N4O3/c1-19-7-27(37)8-20(2)28(19)13-29(33)30(38)36-18-25-6-4-3-5-24(25)12-26(36)17-34-31(39)35-32-14-21-9-22(15-32)11-23(10-21)16-32/h3-8,21-23,26,29,37H,9-18,33H2,1-2H3,(H2,34,35,39)/t21?,22?,23?,26-,29-,32?/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1


J Med Chem 44: 2387-90 (2001)


Article DOI: 10.1021/jm015532k
BindingDB Entry DOI: 10.7270/Q25B01RW
More data for this
Ligand-Target Pair