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BDBM50238624 (2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenzoyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylate::(2S,4aS,6aR,7R,9S,10aS,10bR)-9-(3-Bromobenzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic Acid Methyl Ester::CHEMBL261024

SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=JEUVXNKUNCWIES-XAGHGKQISA-N

Data: 6 KI

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 6 hits for monomerid = 50238624   
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))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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110n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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110n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from mu opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/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
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50238624
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(3-bromobenz...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C28H29BrO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/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
Displacement of [125]OXY from delta opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair