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BDBM16680 Mixture of trans methyl(cyclopropylmethyl)diastereomers.::N-[(2S,3S)-3-amino-1-(thiophen-3-yl)heptan-2-yl]-2-({[(1S,2S)-2-methylcyclopropyl]methyl}amino)-6-(N-methylmethanesulfonamido)pyridine-4-carboxamide::isonicotinamide, 19

SMILES: CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O

InChI Key: InChIKey=MSSOOXCWRUWADA-GAPMRVOCNA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 = 16680   
Target
(Institution)
LigandTarget
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 (BACE)


(Homo sapiens (Human))
BDBM16680
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 11n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)