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BDBM50384947 CHEMBL521703

SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1

InChI Key: InChIKey=YVAJWBACBRSVPR-NDUHRLLKSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50384947   
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))
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=1S/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-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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)

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