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BDBM50377013 CHEMBL429677

SMILES: COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCOCC1

InChI Key: InChIKey=OYKLNAZLUWSWNL-XZOQPEGZSA-N

Data: 3 KI  1 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 4 hits for monomerid = 50377013   
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))
BDBM50377013
PNG
(CHEMBL429677)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H37N3O7S/c1-28(23(20-7-5-4-6-8-20)19-29-10-9-22(31)18-29)27(32)16-21-15-24(35-2)25(36-3)17-26(21)38(33,34)30-11-13-37-14-12-30/h4-8,15,17,22-23,31H,9-14,16,18-19H2,1-3H3/t22-,23+/m0/s1
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PC sid
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Article
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1.40n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50377013
PNG
(CHEMBL429677)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H37N3O7S/c1-28(23(20-7-5-4-6-8-20)19-29-10-9-22(31)18-29)27(32)16-21-15-24(35-2)25(36-3)17-26(21)38(33,34)30-11-13-37-14-12-30/h4-8,15,17,22-23,31H,9-14,16,18-19H2,1-3H3/t22-,23+/m0/s1
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PC sid
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1.80n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50377013
PNG
(CHEMBL429677)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H37N3O7S/c1-28(23(20-7-5-4-6-8-20)19-29-10-9-22(31)18-29)27(32)16-21-15-24(35-2)25(36-3)17-26(21)38(33,34)30-11-13-37-14-12-30/h4-8,15,17,22-23,31H,9-14,16,18-19H2,1-3H3/t22-,23+/m0/s1
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9n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50377013
PNG
(CHEMBL429677)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H37N3O7S/c1-28(23(20-7-5-4-6-8-20)19-29-10-9-22(31)18-29)27(32)16-21-15-24(35-2)25(36-3)17-26(21)38(33,34)30-11-13-37-14-12-30/h4-8,15,17,22-23,31H,9-14,16,18-19H2,1-3H3/t22-,23+/m0/s1
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n/an/an/an/a 0.340n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair