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BDBM18130 (2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-2-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]acetic acid::SB-239629

SMILES: [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@](O)(CO)[C@@H](O)CN1O

InChI Key: InChIKey=YNVYTCBBBGXDHW-MZXNBTOENA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain 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 = 18130   
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
tRNA synthetase (TyrRS)


(Staphylococcus aureus)
BDBM18130
PNG
((2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamid...)
Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@](O)(CO)[C@@H](O)CN1O |r|
Show InChI InChI=1/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3n/an/an/an/a7.937



GSK



Assay Description
The concentration of inhibitor which results in 50% inhibition (IC50) of enzyme activity was determined by preincubating recombinant S. aureus TyrRS ...


Protein Sci 10: 2008-16 (2001)

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