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BDBM50377014 CHEMBL254754

SMILES: COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1

InChI Key: InChIKey=HYJLRKAZCMRYMO-BJKOFHAPSA-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 = 50377014   
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))
BDBM50377014
PNG
(CHEMBL254754)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H40N4O6S/c1-29-12-14-32(15-13-29)39(35,36)27-18-26(38-4)25(37-3)16-22(27)17-28(34)30(2)24(21-8-6-5-7-9-21)20-31-11-10-23(33)19-31/h5-9,16,18,23-24,33H,10-15,17,19-20H2,1-4H3/t23-,24+/m0/s1
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3.80n/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))
BDBM50377014
PNG
(CHEMBL254754)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H40N4O6S/c1-29-12-14-32(15-13-29)39(35,36)27-18-26(38-4)25(37-3)16-22(27)17-28(34)30(2)24(21-8-6-5-7-9-21)20-31-11-10-23(33)19-31/h5-9,16,18,23-24,33H,10-15,17,19-20H2,1-4H3/t23-,24+/m0/s1
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4.40n/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))
BDBM50377014
PNG
(CHEMBL254754)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H40N4O6S/c1-29-12-14-32(15-13-29)39(35,36)27-18-26(38-4)25(37-3)16-22(27)17-28(34)30(2)24(21-8-6-5-7-9-21)20-31-11-10-23(33)19-31/h5-9,16,18,23-24,33H,10-15,17,19-20H2,1-4H3/t23-,24+/m0/s1
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27n/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))
BDBM50377014
PNG
(CHEMBL254754)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H40N4O6S/c1-29-12-14-32(15-13-29)39(35,36)27-18-26(38-4)25(37-3)16-22(27)17-28(34)30(2)24(21-8-6-5-7-9-21)20-31-11-10-23(33)19-31/h5-9,16,18,23-24,33H,10-15,17,19-20H2,1-4H3/t23-,24+/m0/s1
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n/an/an/an/a 0.710n/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