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PDB code 4FAL

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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)

  (323/323 = 100%)
(Homo sapiens (human))
BDBM50396704
PNG
(CHEMBL2172072)
Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
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PubMed
n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...


J Med Chem 55: 7746-58 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)

  (323/323 = 100%)
(Homo sapiens (human))
BDBM50396704
PNG
(CHEMBL2172072)
Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
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PubMed
n/an/a 50n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (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))
BDBM50396704
PNG
(CHEMBL2172072)
Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (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))
BDBM50396704
PNG
(CHEMBL2172072)
Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
PDB
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (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