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BDBM50049496 Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-spiro[2.5]oct-7-en-4-ylmethyl)-phenyl ester::CHEMBL50849

SMILES: COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br

InChI Key: InChIKey=PMLKFXMDGNDNEI-UHFFFAOYNA-N

Data: 3 KI  2 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 6 hits for monomerid = 50049496   
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))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
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PC sid
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Article
PubMed
98n/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))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
PDB

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UniProtKB/TrEMBL

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Article
PubMed
2.57E+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
Androgen Receptor


(Homo sapiens (Human))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
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Article
PubMed
3.01E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity determined 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
Progesterone receptor


(Homo sapiens (Human))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
PDB

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Article
PubMed
n/an/an/an/a 2.12E+3n/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
Progesterone receptor


(Homo sapiens (Human))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 440n/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))
BDBM50049496
PNG
(Acetic acid 5-bromo-4-methoxy-2-(5,5,7-trimethyl-s...)
Show SMILES COc1cc(CC2C3(CC3)C=C(C)CC2(C)C)c(OC(C)=O)cc1Br
Show InChI InChI=1/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.


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