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BDBM50381662 CHEMBL2022302

SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1ccsc1

InChI Key: InChIKey=DLBOMDPTYMCXRF-ZWLNRFIDSA-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 = 50381662   
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))
BDBM50381662
PNG
(CHEMBL2022302)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1ccsc1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-16-9-15(21(28)30-4)23(2)7-5-14-22(29)32-17(18(26)13-6-8-33-11-13)10-24(14,3)20(23)19(16)27/h6,8,11,14-17,20H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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PC cid
PC sid
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Article
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31n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50381662
PNG
(CHEMBL2022302)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1ccsc1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-16-9-15(21(28)30-4)23(2)7-5-14-22(29)32-17(18(26)13-6-8-33-11-13)10-24(14,3)20(23)19(16)27/h6,8,11,14-17,20H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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PC sid
UniChem
Article
PubMed
2.53E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50381662
PNG
(CHEMBL2022302)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1ccsc1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-16-9-15(21(28)30-4)23(2)7-5-14-22(29)32-17(18(26)13-6-8-33-11-13)10-24(14,3)20(23)19(16)27/h6,8,11,14-17,20H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50381662
PNG
(CHEMBL2022302)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1ccsc1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-16-9-15(21(28)30-4)23(2)7-5-14-22(29)32-17(18(26)13-6-8-33-11-13)10-24(14,3)20(23)19(16)27/h6,8,11,14-17,20H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 620n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintil...


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair