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BDBM50396748 CHEMBL366350

SMILES: O=C1CCC2(Nc3ccccc3N12)c1ccccc1

InChI Key: InChIKey=IIXONMQPWUMMAB-UHFFFAOYSA-N

Data: 4 KI  3 IC50

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 = 50396748   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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PubMed
2.73E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.20E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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4.62E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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PubMed
8.36E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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PubMed
n/an/a 5.46E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.23E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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PubMed
n/an/a 1.67E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay


J Med Chem 55: 7417-24 (2012)

More data for this
Ligand-Target Pair