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BDBM50380911 CHEMBL2016680

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35O[C@@H]1C(=O)Nc1ccccc1

InChI Key: InChIKey=YYNRSCGPLWDLNI-SXYWCRSPSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50380911   
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))
BDBM50380911
PNG
(CHEMBL2016680)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35O[C@@H]1C(=O)Nc1ccccc1 |r,THB:26:25:22.21:14.15|
Show InChI InChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23-,25-,26+,27-,28-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 22: 2689-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.001
BindingDB Entry DOI: 10.7270/Q24X58T4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50380911
PNG
(CHEMBL2016680)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35O[C@@H]1C(=O)Nc1ccccc1 |r,THB:26:25:22.21:14.15|
Show InChI InChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23-,25-,26+,27-,28-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum


Bioorg Med Chem 21: 3032-50 (2013)


Article DOI: 10.1016/j.bmc.2013.03.026
BindingDB Entry DOI: 10.7270/Q2JQ13XJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50380911
PNG
(CHEMBL2016680)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35O[C@@H]1C(=O)Nc1ccccc1 |r,THB:26:25:22.21:14.15|
Show InChI InChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23-,25-,26+,27-,28-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum


Bioorg Med Chem 21: 3032-50 (2013)


Article DOI: 10.1016/j.bmc.2013.03.026
BindingDB Entry DOI: 10.7270/Q2JQ13XJ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50380911
PNG
(CHEMBL2016680)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(O)CC[C@@]35O[C@@H]1C(=O)Nc1ccccc1 |r,THB:26:25:22.21:14.15|
Show InChI InChI=1S/C28H30N2O5/c31-19-9-8-17-14-20-28-11-10-27(33,23(35-28)24(32)29-18-4-2-1-3-5-18)25-26(28,21(17)22(19)34-25)12-13-30(20)15-16-6-7-16/h1-5,8-9,16,20,23,25,31,33H,6-7,10-15H2,(H,29,32)/t20-,23-,25-,26+,27-,28-/m1/s1
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Article
PubMed
1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum


Bioorg Med Chem 21: 3032-50 (2013)


Article DOI: 10.1016/j.bmc.2013.03.026
BindingDB Entry DOI: 10.7270/Q2JQ13XJ
More data for this
Ligand-Target Pair