Reaction Details Report a problem with these data
Target
Steryl-sulfatase
Ligand
BDBM50223216
Substrate
n/a
Meas. Tech.
ChEMBL_203055 (CHEMBL811559)
Ki
16000±n/a nM
Citation
 Lapierre, J; Ahmed, V; Chen, MJ; Ispahany, M; Guillemette, JG; Taylor, SD The difluoromethylene group as a replacement for the labile oxygen in steroid sulfates: a new approach to steroid sulfatase inhibitors. Bioorg Med Chem Lett 14:151-5 (2003) [PubMed]  Article 
Target
Name:
Steryl-sulfatase
Synonyms:
ARSC1 | ASC | Arylsulfatase C | STS | STS_HUMAN | Steroid sulfatase | Steryl-sulfate sulfohydrolase
Type:
Enzyme
Mol. Mass.:
65503.66
Organism:
Homo sapiens (Human)
Description:
P08842
Residue:
583
Sequence:
MPLRKMKIPFLLLFFLWEAESHAASRPNIILVMADDLGIGDPGCYGNKTIRTPNIDRLASGGVKLTQHLAASPLCTPSRAAFMTGRYPVRSGMASWSRTGVFLFTASSGGLPTDEITFAKLLKDQGYSTALIGKWHLGMSCHSKTDFCHHPLHHGFNYFYGISLTNLRDCKPGEGSVFTTGFKRLVFLPLQIVGVTLLTLAALNCLGLLHVPLGVFFSLLFLAALILTLFLGFLHYFRPLNCFMMRNYEIIQQPMSYDNLTQRLTVEAAQFIQRNTETPFLLVLSYLHVHTALFSSKDFAGKSQHGVYGDAVEEMDWSVGQILNLLDELRLANDTLIYFTSDQGAHVEEVSSKGEIHGGSNGIYKGGKANNWEGGIRVPGILRWPRVIQAGQKIDEPTSNMDIFPTVAKLAGAPLPEDRIIDGRDLMPLLEGKSQRSDHEFLFHYCNAYLNAVRWHPQNSTSIWKAFFFTPNFNPVGSNGCFATHVCFCFGSYVTHHDPPLLFDISKDPRERNPLTPASEPRFYEILKVMQEAADRHTQTLPEVPDQFSWNNFLWKPWLQLCCPSTGLSCQCDREKQDKRLSR
  
Inhibitor
Name:
BDBM50223216
Synonyms:
CHEMBL3348562
Type:
Small organic molecule
Emp. Form.:
C20H22F2N4O
Mol. Mass.:
372.4117
SMILES:
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(F)(F)C1N=NN=N1 |c:30,32|
Structure:
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