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BDBM50123754 (E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-dimethyl-benzyl)-7-phenethyloxycarbonyl-8-phenyl-oct-4-enyl-ammonium

SMILES: Cc1cc(O)cc(C)c1C[C@H]([NH3+])[C@@H](O)C\C=C\[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1

InChI Key: InChIKey=FWZKNXOQDVISEU-JKROCSJBSA-O

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 = 50123754   
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


(Homo sapiens (Human))
BDBM50123754
PNG
((E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-d...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]([NH3+])[C@@H](O)C\C=C\[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C32H39NO5/c1-22-18-26(34)19-23(2)27(22)21-29(33)31(36)15-9-14-30(35)28(20-25-12-7-4-8-13-25)32(37)38-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,34-36H,15-17,20-21,33H2,1-2H3/p+1/b14-9+/t28-,29+,30+,31+/m1/s1
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PC cid
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UniChem
Article
PubMed
0.240n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human Opioid receptor mu 1 expressing CHO cells


J Med Chem 46: 677-80 (2003)


Article DOI: 10.1021/jm025608s
BindingDB Entry DOI: 10.7270/Q2959J96
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50123754
PNG
((E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-d...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]([NH3+])[C@@H](O)C\C=C\[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C32H39NO5/c1-22-18-26(34)19-23(2)27(22)21-29(33)31(36)15-9-14-30(35)28(20-25-12-7-4-8-13-25)32(37)38-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,34-36H,15-17,20-21,33H2,1-2H3/p+1/b14-9+/t28-,29+,30+,31+/m1/s1
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56n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human Opioid receptor delta 1 epressing HEK293 cells


J Med Chem 46: 677-80 (2003)


Article DOI: 10.1021/jm025608s
BindingDB Entry DOI: 10.7270/Q2959J96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123754
PNG
((E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-d...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]([NH3+])[C@@H](O)C\C=C\[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C32H39NO5/c1-22-18-26(34)19-23(2)27(22)21-29(33)31(36)15-9-14-30(35)28(20-25-12-7-4-8-13-25)32(37)38-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,34-36H,15-17,20-21,33H2,1-2H3/p+1/b14-9+/t28-,29+,30+,31+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
260n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation


J Med Chem 46: 677-80 (2003)


Article DOI: 10.1021/jm025608s
BindingDB Entry DOI: 10.7270/Q2959J96
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50123754
PNG
((E)-(1S,2S,6S,7R)-2,6-Dihydroxy-1-(4-hydroxy-2,6-d...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]([NH3+])[C@@H](O)C\C=C\[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C32H39NO5/c1-22-18-26(34)19-23(2)27(22)21-29(33)31(36)15-9-14-30(35)28(20-25-12-7-4-8-13-25)32(37)38-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,34-36H,15-17,20-21,33H2,1-2H3/p+1/b14-9+/t28-,29+,30+,31+/m1/s1
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n/an/an/an/a 4.20n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Compound tested at 10 uM for the ability to induce Opioid receptor mu 1-mediated binding of [35S]GTP-gamma-S to G proteins in CHO membrane preparatio...


J Med Chem 46: 677-80 (2003)


Article DOI: 10.1021/jm025608s
BindingDB Entry DOI: 10.7270/Q2959J96
More data for this
Ligand-Target Pair