BindingDB logo
myBDB logout

BDBM50322901 CHEMBL1210334::N-((2S,3R)-4-((S)-1-(cyclohexylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(phenylsulfonamido)benzamide

SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1

InChI Key: InChIKey=FSQREXFFFRKDCI-KEPSJGTLSA-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 = 50322901   
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))
BDBM50322901
PNG
(CHEMBL1210334 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C32H40N4O5S/c1-23(31(38)34-26-15-7-3-8-16-26)33-22-30(37)29(20-24-12-5-2-6-13-24)35-32(39)25-14-11-17-27(21-25)36-42(40,41)28-18-9-4-10-19-28/h2,4-6,9-14,17-19,21,23,26,29-30,33,36-37H,3,7-8,15-16,20,22H2,1H3,(H,34,38)(H,35,39)/t23-,29-,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.90E+3n/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))
BDBM50322901
PNG
(CHEMBL1210334 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C32H40N4O5S/c1-23(31(38)34-26-15-7-3-8-16-26)33-22-30(37)29(20-24-12-5-2-6-13-24)35-32(39)25-14-11-17-27(21-25)36-42(40,41)28-18-9-4-10-19-28/h2,4-6,9-14,17-19,21,23,26,29-30,33,36-37H,3,7-8,15-16,20,22H2,1H3,(H,34,38)(H,35,39)/t23-,29-,30+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.94E+4n/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))
BDBM50322901
PNG
(CHEMBL1210334 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C32H40N4O5S/c1-23(31(38)34-26-15-7-3-8-16-26)33-22-30(37)29(20-24-12-5-2-6-13-24)35-32(39)25-14-11-17-27(21-25)36-42(40,41)28-18-9-4-10-19-28/h2,4-6,9-14,17-19,21,23,26,29-30,33,36-37H,3,7-8,15-16,20,22H2,1H3,(H,34,38)(H,35,39)/t23-,29-,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/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