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BDBM50450288 CHEMBL2112189

SMILES: [H][C@]12Oc3c4c(C[C@]5([H])C([C@H](C[C@@H]1O)SSc1ccc(cn1)[N+]([O-])=O)[C@]24CCN5C)ccc3O

InChI Key: InChIKey=JMOFKGDTCJVAHC-BRECHORGSA-N

Data: 2 IC50  2 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50450288   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50450288
PNG
(CHEMBL2112189)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3[C@H](C[C@@H]4O)SSc1ccc(cn1)[N+]([O-])=O)ccc5O
Show InChI InChI=1S/C22H23N3O5S2/c1-24-7-6-22-18-11-2-4-14(26)20(18)30-21(22)15(27)9-16(19(22)13(24)8-11)31-32-17-5-3-12(10-23-17)25(28)29/h2-5,10,13,15-16,19,21,26-27H,6-9H2,1H3/t13-,15+,16+,19?,21+,22-/m1/s1
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PC sid
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Article
n/an/an/an/a 1.20E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to Opioid receptor delta 1 in rat brain


Bioorg Med Chem Lett 5: 1609-1614 (1995)


Article DOI: 10.1016/0960-894X(95)00263-S
BindingDB Entry DOI: 10.7270/Q2SJ1KK9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50450288
PNG
(CHEMBL2112189)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3[C@H](C[C@@H]4O)SSc1ccc(cn1)[N+]([O-])=O)ccc5O
Show InChI InChI=1S/C22H23N3O5S2/c1-24-7-6-22-18-11-2-4-14(26)20(18)30-21(22)15(27)9-16(19(22)13(24)8-11)31-32-17-5-3-12(10-23-17)25(28)29/h2-5,10,13,15-16,19,21,26-27H,6-9H2,1H3/t13-,15+,16+,19?,21+,22-/m1/s1
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Article
n/an/a 58n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to mu opioid receptors in rat brain


Bioorg Med Chem Lett 5: 1609-1614 (1995)


Article DOI: 10.1016/0960-894X(95)00263-S
BindingDB Entry DOI: 10.7270/Q2SJ1KK9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50450288
PNG
(CHEMBL2112189)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3[C@H](C[C@@H]4O)SSc1ccc(cn1)[N+]([O-])=O)ccc5O
Show InChI InChI=1S/C22H23N3O5S2/c1-24-7-6-22-18-11-2-4-14(26)20(18)30-21(22)15(27)9-16(19(22)13(24)8-11)31-32-17-5-3-12(10-23-17)25(28)29/h2-5,10,13,15-16,19,21,26-27H,6-9H2,1H3/t13-,15+,16+,19?,21+,22-/m1/s1
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Article
n/an/a 68n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-[D-Ala2,MePhe4,Gly-ol5]enkephalin ([3H]-DAGO) from mu opioid receptors in rat brain


Bioorg Med Chem Lett 5: 1609-1614 (1995)


Article DOI: 10.1016/0960-894X(95)00263-S
BindingDB Entry DOI: 10.7270/Q2SJ1KK9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50450288
PNG
(CHEMBL2112189)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3[C@H](C[C@@H]4O)SSc1ccc(cn1)[N+]([O-])=O)ccc5O
Show InChI InChI=1S/C22H23N3O5S2/c1-24-7-6-22-18-11-2-4-14(26)20(18)30-21(22)15(27)9-16(19(22)13(24)8-11)31-32-17-5-3-12(10-23-17)25(28)29/h2-5,10,13,15-16,19,21,26-27H,6-9H2,1H3/t13-,15+,16+,19?,21+,22-/m1/s1
PDB

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Article
n/an/an/an/a 1.70E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to mu opioid receptors in rat brain


Bioorg Med Chem Lett 5: 1609-1614 (1995)


Article DOI: 10.1016/0960-894X(95)00263-S
BindingDB Entry DOI: 10.7270/Q2SJ1KK9
More data for this
Ligand-Target Pair