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BDBM50210557 CHEMBL242756::MCL-147

SMILES: Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1

InChI Key: InChIKey=OQGLRMIBYLADSW-RRMPHLOHSA-N

Data: 9 KI  2 EC50

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 11 hits for monomerid = 50210557   
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/kappa/delta


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane


Bioorg Med Chem 15: 4106-12 (2007)


Article DOI: 10.1016/j.bmc.2007.03.076
BindingDB Entry DOI: 10.7270/Q2D50MN1
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa-opioid receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding after 60 mi...


Bioorg Med Chem 19: 2808-16 (2011)


Article DOI: 10.1016/j.bmc.2011.03.052
BindingDB Entry DOI: 10.7270/Q2KW5GB1
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 54: 1903-13 (2011)


Article DOI: 10.1021/jm101542c
BindingDB Entry DOI: 10.7270/Q2028SJ1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins b...


Bioorg Med Chem 19: 2808-16 (2011)


Article DOI: 10.1016/j.bmc.2011.03.052
BindingDB Entry DOI: 10.7270/Q2KW5GB1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane


Bioorg Med Chem 15: 4106-12 (2007)


Article DOI: 10.1016/j.bmc.2007.03.076
BindingDB Entry DOI: 10.7270/Q2D50MN1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting


J Med Chem 54: 1903-13 (2011)


Article DOI: 10.1021/jm101542c
BindingDB Entry DOI: 10.7270/Q2028SJ1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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29n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


J Med Chem 54: 1903-13 (2011)


Article DOI: 10.1021/jm101542c
BindingDB Entry DOI: 10.7270/Q2028SJ1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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29n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem 19: 2808-16 (2011)


Article DOI: 10.1016/j.bmc.2011.03.052
BindingDB Entry DOI: 10.7270/Q2KW5GB1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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29n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane


Bioorg Med Chem 15: 4106-12 (2007)


Article DOI: 10.1016/j.bmc.2007.03.076
BindingDB Entry DOI: 10.7270/Q2D50MN1
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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n/an/an/an/a 2.40n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting


J Med Chem 54: 1903-13 (2011)


Article DOI: 10.1021/jm101542c
BindingDB Entry DOI: 10.7270/Q2028SJ1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50210557
PNG
(CHEMBL242756 | MCL-147)
Show SMILES Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1 |THB:18:17:6.5.7:9|
Show InChI InChI=1S/C21H27N3S/c22-20-23-17-11-16-14(10-19(17)25-20)9-18-15-3-1-2-6-21(15,16)7-8-24(18)12-13-4-5-13/h10-11,13,15,18H,1-9,12H2,(H2,22,23)/t15-,18+,21+/m0/s1
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n/an/an/an/a 73n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting


J Med Chem 54: 1903-13 (2011)


Article DOI: 10.1021/jm101542c
BindingDB Entry DOI: 10.7270/Q2028SJ1
More data for this
Ligand-Target Pair