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PDB code 4HMN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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)

  (323/323 = 100%)
(Homo sapiens (human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB

KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)

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))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

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PDB
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)

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

  (281/323 = 87%)
(Homo sapiens (human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB

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PC cid
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)

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

  (284/323 = 88%)
(Homo sapiens (human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)

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