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PDB code 4DBS

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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)

  (322/323 > 99%)
(Homo sapiens (human))
BDBM50382163
PNG
(CHEMBL2023820)
Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
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KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay


Bioorg Med Chem Lett 22: 3492-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2

  (281/323 = 87%)
(Homo sapiens (human))
BDBM50382163
PNG
(CHEMBL2023820)
Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
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PubMed
n/an/a 8.17E+3n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay


Bioorg Med Chem Lett 22: 3492-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1

  (284/323 = 88%)
(Homo sapiens (human))
BDBM50382163
PNG
(CHEMBL2023820)
Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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MMDB
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 1.11E+4n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay


Bioorg Med Chem Lett 22: 3492-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output