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BDBM264477 3-{[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl]oxy}-17-oxooestra-1,3,5(10)-trien-11a-yl acetate::US9714266, 6

SMILES: [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)[C@]1([H])c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3CC[C@@]21[H]

InChI Key: InChIKey=QLDBUQNVMMDFPV-OIGVQNGMSA-N

Data: 1 IC50

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 = 264477   
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
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264477
PNG
(3-{[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulphonyl]o...)
Show SMILES CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@@H]12
Show InChI InChI=1S/C24H23F9O6S/c1-11(34)38-17-10-20(2)16(7-8-18(20)35)15-5-3-12-9-13(4-6-14(12)19(15)17)39-40(36,37)24(32,33)22(27,28)21(25,26)23(29,30)31/h4,6,9,15-17,19H,3,5,7-8,10H2,1-2H3/t15-,16-,17+,19+,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 346n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair