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BDBM50438583 CHEMBL2413863

SMILES: Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCO)CC1

InChI Key: InChIKey=HBSLSZOJAXYBQI-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50438583   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50438583
PNG
(CHEMBL2413863)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)

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


(Homo sapiens (human))
BDBM50438583
PNG
(CHEMBL2413863)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)