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BDBM50341295 CHEMBL1766033::N'-Ethylthiourea-thiazolo[5,4-b]-N-cyclopropylmethylmorphinan

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

InChI Key: InChIKey=BRUZEIBVPXFMPA-PHQOXPHBNA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50341295   
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))
BDBM50341295
PNG
(CHEMBL1766033 | N'-Ethylthiourea-thiazolo[5,4-b]-N...)
Show SMILES CCNC(=S)Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1
Show InChI InChI=1/C24H32N4S2/c1-2-25-22(29)27-23-26-19-13-18-16(12-21(19)30-23)11-20-17-5-3-4-8-24(17,18)9-10-28(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H2,25,26,27,29)/t17-,20+,24+/s2
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Article
PubMed
18n/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))
BDBM50341295
PNG
(CHEMBL1766033 | N'-Ethylthiourea-thiazolo[5,4-b]-N...)
Show SMILES CCNC(=S)Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1
Show InChI InChI=1/C24H32N4S2/c1-2-25-22(29)27-23-26-19-13-18-16(12-21(19)30-23)11-20-17-5-3-4-8-24(17,18)9-10-28(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H2,25,26,27,29)/t17-,20+,24+/s2
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PubMed
130n/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50341295
PNG
(CHEMBL1766033 | N'-Ethylthiourea-thiazolo[5,4-b]-N...)
Show SMILES CCNC(=S)Nc1nc2cc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)cc2s1
Show InChI InChI=1/C24H32N4S2/c1-2-25-22(29)27-23-26-19-13-18-16(12-21(19)30-23)11-20-17-5-3-4-8-24(17,18)9-10-28(20)14-15-6-7-15/h12-13,15,17,20H,2-11,14H2,1H3,(H2,25,26,27,29)/t17-,20+,24+/s2
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UniChem

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Article
PubMed
150n/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