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BDBM50422419 CHEMBL4168004

SMILES: Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)C#N

InChI Key: InChIKey=VIBWUUSBSWXCAC-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 50422419   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))
BDBM50422419
PNG
(CHEMBL4168004)
Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)C#N
Show InChI InChI=1S/C42H68IN5O5/c1-51-37-20-18-34-31-38(42(50)53-40(34)32-37)41(49)48-29-17-28-46-26-15-8-7-13-24-44-22-11-5-3-4-6-12-23-45-25-14-9-10-16-27-47-33-35-30-36(43)19-21-39(35)52-2/h18-21,30-32,34,40,44-47H,3-17,22-29,33H2,1-2H3,(H,48,49)
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PC sid
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Similars

PDB
Article
PubMed
9n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...


Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)