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BDBM50170673 (3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-6-isobutyryloxy-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester::CHEMBL188553

SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=SMRGWTOAIPPICP-AZKXBNKQSA-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
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50170673   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50170673
PNG
((3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-6-isobuty...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-13(2)21(27)32-17-10-16(22(28)30-5)24(3)8-6-15-23(29)33-18(14-7-9-31-12-14)11-25(15,4)20(24)19(17)26/h7,9,12-13,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1
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19n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50170673
PNG
((3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-6-isobuty...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-13(2)21(27)32-17-10-16(22(28)30-5)24(3)8-6-15-23(29)33-18(14-7-9-31-12-14)11-25(15,4)20(24)19(17)26/h7,9,12-13,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1
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2.98E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor mu1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50170673
PNG
((3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-6-isobuty...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-13(2)21(27)32-17-10-16(22(28)30-5)24(3)8-6-15-23(29)33-18(14-7-9-31-12-14)11-25(15,4)20(24)19(17)26/h7,9,12-13,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor delta1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50170673
PNG
((3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-6-isobuty...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-13(2)21(27)32-17-10-16(22(28)30-5)24(3)8-6-15-23(29)33-18(14-7-9-31-12-14)11-25(15,4)20(24)19(17)26/h7,9,12-13,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1
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PC sid
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n/an/an/an/a 360n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Stimulation of [35S]-GTP-gammaS, binding to Opioid receptor kappa1 expressed in CHO cells


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair