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BDBM29808 sulfone tricyclic analogue, 21

SMILES: CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1

InChI Key: InChIKey=GLABHUZSEHKTBW-VUEPYQETNA-N

Data: 3 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 3 hits for monomerid = 29808   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM29808
PNG
(sulfone tricyclic analogue, 21)
Show SMILES CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
Show InChI InChI=1/C26H31N3O5S/c1-2-18-16-29-10-11-35(32,33)34-24-14-19(13-21(18)25(24)29)26(31)28-22(12-17-6-4-3-5-7-17)23(30)15-27-20-8-9-20/h3-7,13-14,16,20,22-23,27,30H,2,8-12,15H2,1H3,(H,28,31)/t22-,23+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 250n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29808
PNG
(sulfone tricyclic analogue, 21)
Show SMILES CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
Show InChI InChI=1/C26H31N3O5S/c1-2-18-16-29-10-11-35(32,33)34-24-14-19(13-21(18)25(24)29)26(31)28-22(12-17-6-4-3-5-7-17)23(30)15-27-20-8-9-20/h3-7,13-14,16,20,22-23,27,30H,2,8-12,15H2,1H3,(H,28,31)/t22-,23+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.15E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM29808
PNG
(sulfone tricyclic analogue, 21)
Show SMILES CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
Show InChI InChI=1/C26H31N3O5S/c1-2-18-16-29-10-11-35(32,33)34-24-14-19(13-21(18)25(24)29)26(31)28-22(12-17-6-4-3-5-7-17)23(30)15-27-20-8-9-20/h3-7,13-14,16,20,22-23,27,30H,2,8-12,15H2,1H3,(H,28,31)/t22-,23+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.97E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair