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BDBM50102711 7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {1-[4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-ylmethyl]-2-methyl-propyl}-amide::CHEMBL51204

SMILES: CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1

InChI Key: InChIKey=ZLVXBBHTMQJRSX-HUUIFEGFSA-N

Data: 9 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50102711   
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
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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>300n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective agonist (SNC-80, delta-receptor), in guinea pig caudate membranes


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to opioid receptor kappa 1 of guinea pig brain, using [3H]U-69593 as radioligand


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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>100n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity on agonist (SNC-80) stimulated [35S]GTP-gamma-S, binding in cloned opioid receptor mu1


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective agonist (U69593, kappa-receptor), in guinea pig caudate membranes.


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity on agonist (U50,488) stimulated [35S]GTP-gamma-S, binding in cloned opioid receptor kappa 1


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to mu-opioid receptor of rat brain using [3H]DAMGO as radioligand.


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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PubMed
301n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to delta-opioid receptor of rat brain using [3H]DADLE as radioligand


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity on agonist (DAMGO) stimulated [35S]GTP-gamma-S, binding in cloned mu opioid receptors.


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective agonist (DAMGO, mu-receptor), in guinea pig caudate membranes.


J Med Chem 44: 2687-90 (2001)


Article DOI: 10.1021/jm015521r
BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair