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PDB code 1ZQ5

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))
BDBM17285
PNG
((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

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Similars

PDB
Article
PubMed
6.90 -48.5n/an/an/an/an/a7.537



CHUL



Assay Description
A radioactive assay was used for the enzyme kinetics in the presence of EM1404 at different concentrations for its Ki determination. Reactions were i...


J Biol Chem 282: 8368-79 (2007)


Article DOI: 10.1074/jbc.M606784200
BindingDB Entry DOI: 10.7270/Q27H1GVB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)

  (322/323 > 99%)
(Homo sapiens (Human))
BDBM50384947
PNG
(CHEMBL521703)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
6.90n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged 17betaHSD5 expressed in Escherichia coli by radiometric assay


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)

  (322/323 > 99%)
(Homo sapiens (Human))
BDBM17285
PNG
((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 3.20n/an/an/an/a6.022



CHUL



Assay Description
SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...


J Biol Chem 282: 8368-79 (2007)


Article DOI: 10.1074/jbc.M606784200
BindingDB Entry DOI: 10.7270/Q27H1GVB
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