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BDBM16692 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide::psi[CH2NH] reduced amide isostere, 4b

SMILES: CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O

InChI Key: InChIKey=FZTXBRKPIRTQCY-QEGDFHJFSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16692   
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))
BDBM16692
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1
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PDB
Article
PubMed
n/an/a 8n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)

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