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BDBM50402460 CHEMBL2204031

SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@H]2N3[C@H](OC2(C)C)C(C)(C)O[C@H]13)ccc5O

InChI Key: InChIKey=QTQGYSVCGUESKY-LRVQYYJASA-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 = 50402460   
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
Mu-type opioid receptor


(MOUSE)
BDBM50402460
PNG
(CHEMBL2204031)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@H]2N3[C@H](OC2(C)C)C(C)(C)O[C@H]13)ccc5O |r|
Show InChI InChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19-,20-,21-,24+,25+,26-/m1/s1
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Article
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1.85n/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 without cerebellum


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50402460
PNG
(CHEMBL2204031)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@H]2N3[C@H](OC2(C)C)C(C)(C)O[C@H]13)ccc5O |r|
Show InChI InChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19-,20-,21-,24+,25+,26-/m1/s1
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79.1n/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 without cerebellum


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50402460
PNG
(CHEMBL2204031)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@H]2N3[C@H](OC2(C)C)C(C)(C)O[C@H]13)ccc5O |r|
Show InChI InChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19-,20-,21-,24+,25+,26-/m1/s1
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UniChem
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>1.00E+3n/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 Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402460
PNG
(CHEMBL2204031)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@H]2N3[C@H](OC2(C)C)C(C)(C)O[C@H]13)ccc5O |r|
Show InChI InChI=1S/C26H34N2O6/c1-22(2)19-28-20(23(3,4)32-19)34-25(21(28)33-22)8-9-26(30)15-12-13-6-7-14(29)17-16(13)24(26,18(25)31-17)10-11-27(15)5/h6-7,15,18-21,29-30H,8-12H2,1-5H3/t15-,18-,19-,20-,21-,24+,25+,26-/m1/s1
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n/an/an/an/a 6n/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 22: 7551-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.023
BindingDB Entry DOI: 10.7270/Q29P32T1
More data for this
Ligand-Target Pair