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BDBM50399659 CHEMBL2178341

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1

InChI Key: InChIKey=JMTLZAXUTRWYOQ-QODBOBSJSA-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 = 50399659   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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Article
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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PubMed
340n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50399659
PNG
(CHEMBL2178341)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncn1 |r|
Show InChI InChI=1S/C25H28N4O4/c30-18-4-3-15-11-19-25(32)7-5-16(28-23(31)17-6-9-26-13-27-17)22-24(25,20(15)21(18)33-22)8-10-29(19)12-14-1-2-14/h3-4,6,9,13-14,16,19,22,30,32H,1-2,5,7-8,10-12H2,(H,28,31)/t16-,19-,22+,24+,25-/m1/s1
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PubMed
n/an/an/an/a 7.5n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair