BindingDB logo
myBDB logout

BDBM50322896 3-(N-benzyl-N-methylsulfamoyl)-N-((2S,3R)-4-((S)-1-(cyclohexylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl)benzamide::CHEMBL1210339

SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(=O)(=O)N(C)Cc1ccccc1)C(=O)NC1CCCCC1

InChI Key: InChIKey=HRCZMIYCTNBPAO-FWGANANOSA-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 = 50322896   
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))
BDBM50322896
PNG
(3-(N-benzyl-N-methylsulfamoyl)-N-((2S,3R)-4-((S)-1...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(=O)(=O)N(C)Cc1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H44N4O5S/c1-25(33(40)36-29-18-10-5-11-19-29)35-23-32(39)31(21-26-13-6-3-7-14-26)37-34(41)28-17-12-20-30(22-28)44(42,43)38(2)24-27-15-8-4-9-16-27/h3-4,6-9,12-17,20,22,25,29,31-32,35,39H,5,10-11,18-19,21,23-24H2,1-2H3,(H,36,40)(H,37,41)/t25-,31-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.10E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50322896
PNG
(3-(N-benzyl-N-methylsulfamoyl)-N-((2S,3R)-4-((S)-1...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(=O)(=O)N(C)Cc1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H44N4O5S/c1-25(33(40)36-29-18-10-5-11-19-29)35-23-32(39)31(21-26-13-6-3-7-14-26)37-34(41)28-17-12-20-30(22-28)44(42,43)38(2)24-27-15-8-4-9-16-27/h3-4,6-9,12-17,20,22,25,29,31-32,35,39H,5,10-11,18-19,21,23-24H2,1-2H3,(H,36,40)(H,37,41)/t25-,31-,32+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50322896
PNG
(3-(N-benzyl-N-methylsulfamoyl)-N-((2S,3R)-4-((S)-1...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(=O)(=O)N(C)Cc1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H44N4O5S/c1-25(33(40)36-29-18-10-5-11-19-29)35-23-32(39)31(21-26-13-6-3-7-14-26)37-34(41)28-17-12-20-30(22-28)44(42,43)38(2)24-27-15-8-4-9-16-27/h3-4,6-9,12-17,20,22,25,29,31-32,35,39H,5,10-11,18-19,21,23-24H2,1-2H3,(H,36,40)(H,37,41)/t25-,31-,32+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair