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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = '3-hydroxyacyl-CoA dehydrogenase type-2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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Article
PubMed
n/an/a 1.55E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM50466363
PNG
(CHEMBL4277154)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H50N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-29,35-36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,29+,30-,31-,32+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.35E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM50466363
PNG
(CHEMBL4277154)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H50N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-29,35-36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,29+,30-,31-,32+/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 6.10E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM50466362
PNG
(CHEMBL1813703)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H48N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-28,36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,30-,31-,32+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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CHEBI
CHEMBL
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KEGG
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PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a 7.70E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair
3-hydroxyacyl-CoA dehydrogenase type-2


(Mus musculus)
BDBM50466362
PNG
(CHEMBL1813703)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H48N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-28,36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,30-,31-,32+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.85E+5n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...


Bioorg Med Chem Lett 28: 3554-3559 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.031
BindingDB Entry DOI: 10.7270/Q2N300N2
More data for this
Ligand-Target Pair