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BDBM15464 4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide::aryl ketone deriv. 1

SMILES: C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c1ccc(F)cc1

InChI Key: InChIKey=OIWWNWQZJJKBTR-UGPWUYPHNA-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 = 15464   
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15464
PNG
(4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}bu...)
Show SMILES C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/s2
PDB
MMDB

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PC cid
PC sid
PDB
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 84n/an/an/an/a7.522



Lilly Research Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


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