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BDBM50066285 CHEMBL2419124

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccccc2c(Cl)n1)ccc3O

InChI Key: InChIKey=AVWCTYGZQSFPNB-XKXSCJQESA-N

Data: 6 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 8 hits for monomerid = 50066285   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Opioid receptors; mu and delta


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs


Bioorg Med Chem Lett 23: 5045-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.043
BindingDB Entry DOI: 10.7270/Q2H41VC9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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11n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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11n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs


Bioorg Med Chem Lett 23: 5045-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.043
BindingDB Entry DOI: 10.7270/Q2H41VC9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs


Bioorg Med Chem Lett 23: 5045-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.043
BindingDB Entry DOI: 10.7270/Q2H41VC9
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs


Bioorg Med Chem Lett 23: 5045-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.043
BindingDB Entry DOI: 10.7270/Q2H41VC9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2c(Cl)n1
Show InChI InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair