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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50037633   
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)


(Homo sapiens (human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/s2
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n/an/a 480n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50060998
PNG
(3-Phenoxy-benzoic acid | 3-phenoxybenzoic acid | C...)
Show SMILES OC(=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
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n/an/a 680n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50174204
PNG
(2-[(2,2-diphenylacetyl)amino]benzoic acid | CHEMBL...)
Show SMILES OC(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO3/c23-20(22-18-14-8-7-13-17(18)21(24)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)(H,24,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50174203
PNG
(2-(4-bromobenzoyl)benzoic acid | CHEMBL198745)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50145840
PNG
(2-(4-Methyl-benzoyl)-benzoic acid | 2-(4-methylben...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50174202
PNG
(2-benzoylbenzoic acid | CHEMBL196812)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


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


(Homo sapiens (human))
BDBM50174205
PNG
(4-methoxybenzophenone | CHEMBL198085 | cid_69146)
Show SMILES COc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3
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n/an/a 1.80E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C3


Citation and Details
More data for this
Ligand-Target Pair