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BDBM50106350 CHEMBL3596369

SMILES: Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1cc4ccccc4nc21)ccc3O

InChI Key: InChIKey=ZSMAGMCBOOIRNX-GEOZRRLLNA-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 = 50106350   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50106350
PNG
(CHEMBL3596369)
Show SMILES Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1cc4ccccc4nc21)ccc3O |r,TLB:4:5:17:10.15.14,30:6:17:10.15.14|
Show InChI InChI=1/C26H26N2O3.ClH/c1-2-10-28-11-9-25-21-16-7-8-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-16)12-15-5-3-4-6-18(15)27-22;/h3-8,12,20,24,29-30H,2,9-11,13-14H2,1H3;1H/t20-,24+,25+,26-;/s2
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2.80n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human DOR expressed in CHO cells


Bioorg Med Chem Lett 25: 2927-30 (2015)


BindingDB Entry DOI: 10.7270/Q28C9Z0W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50106350
PNG
(CHEMBL3596369)
Show SMILES Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1cc4ccccc4nc21)ccc3O |r,TLB:4:5:17:10.15.14,30:6:17:10.15.14|
Show InChI InChI=1/C26H26N2O3.ClH/c1-2-10-28-11-9-25-21-16-7-8-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-16)12-15-5-3-4-6-18(15)27-22;/h3-8,12,20,24,29-30H,2,9-11,13-14H2,1H3;1H/t20-,24+,25+,26-;/s2
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123n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in CHO cells


Bioorg Med Chem Lett 25: 2927-30 (2015)


BindingDB Entry DOI: 10.7270/Q28C9Z0W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50106350
PNG
(CHEMBL3596369)
Show SMILES Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1cc4ccccc4nc21)ccc3O |r,TLB:4:5:17:10.15.14,30:6:17:10.15.14|
Show InChI InChI=1/C26H26N2O3.ClH/c1-2-10-28-11-9-25-21-16-7-8-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-16)12-15-5-3-4-6-18(15)27-22;/h3-8,12,20,24,29-30H,2,9-11,13-14H2,1H3;1H/t20-,24+,25+,26-;/s2
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313n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69,593 from human KOR expressed in CHO cells


Bioorg Med Chem Lett 25: 2927-30 (2015)


BindingDB Entry DOI: 10.7270/Q28C9Z0W
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50106350
PNG
(CHEMBL3596369)
Show SMILES Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1cc4ccccc4nc21)ccc3O |r,TLB:4:5:17:10.15.14,30:6:17:10.15.14|
Show InChI InChI=1/C26H26N2O3.ClH/c1-2-10-28-11-9-25-21-16-7-8-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-16)12-15-5-3-4-6-18(15)27-22;/h3-8,12,20,24,29-30H,2,9-11,13-14H2,1H3;1H/t20-,24+,25+,26-;/s2
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n/an/an/an/a 5.90n/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 25: 2927-30 (2015)


BindingDB Entry DOI: 10.7270/Q28C9Z0W
More data for this
Ligand-Target Pair