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107 molecules are shown

Compile data set for download or QSAR
Wt: 275.3
BDBM50446036
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Wt: 305.3
BDBM50446045
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50446036,50446045   
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
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50446045
PNG
(CHEMBL1865699)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-5-3-2-4-14(15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.03E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.10E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair