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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Opioid receptors; mu & delta' and Ligand = 'BDBM50393720'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50393720
PNG
(CHEMBL2159122 | CHEMBL3216329)
Show SMILES Cl.Cl.COc1ccc(CN(C(C)c2nc(c[nH]2)-c2ccccc2)C(=O)C(N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O
Show InChI InChI=1/C32H35N5O5.2ClH/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;;/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);2*1H
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1.30n/an/an/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to rat delta opioid receptor


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50393720
PNG
(CHEMBL2159122 | CHEMBL3216329)
Show SMILES Cl.Cl.COc1ccc(CN(C(C)c2nc(c[nH]2)-c2ccccc2)C(=O)C(N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O
Show InChI InChI=1/C32H35N5O5.2ClH/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;;/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);2*1H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Displacement of [3H]-astemizole from human ERG


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50393720
PNG
(CHEMBL2159122 | CHEMBL3216329)
Show SMILES Cl.Cl.COc1ccc(CN(C(C)c2nc(c[nH]2)-c2ccccc2)C(=O)C(N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O
Show InChI InChI=1/C32H35N5O5.2ClH/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;;/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);2*1H
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair