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BDBM50049497 5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol::CHEMBL51639

SMILES: COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br

InChI Key: InChIKey=UHRXKJFPPKYYEC-MLGOLLRUSA-N

Data: 3 KI  3 IC50  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 7 hits for monomerid = 50049497   
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
Progesterone receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
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Article
PubMed
343n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity determined for human Progesterone receptor A isoform


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
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PubMed
2.47E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for human glucocorticoid receptor(hGR).


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
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3.21E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor


J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
PDB

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Article
PubMed
n/an/an/an/a 35n/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
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Article
PubMed
n/an/a 238n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Androgen receptor


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50049497
PNG
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)
Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br
Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1
PDB

KEGG

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UniProtKB/TrEMBL

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antibodypedia
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glucocorticoid receptor (hGR)


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair