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BDBM18128 (2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-2-[(1S,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl]acetic acid::CHEMBL310012::SB-219383

SMILES: [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O

InChI Key: InChIKey=JOBDOAKLPNMGKV-IZFVUHQTNA-N

Data: 4 IC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 18128   
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)
BDBM18128
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@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/s2
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AffyNet 
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PDB
Article
PubMed
n/an/a 1n/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 ...


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


(Homo sapiens)
BDBM18128
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@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/s2
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PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against tyrosyl tRNA synthetase from mammalian cells was determined


Citation and Details
More data for this
Ligand-Target Pair
Tyrosyl-tRNA synthetase


(Homo sapiens)
BDBM18128
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@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/s2
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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against tyrosyl tRNA synthetase from Staphylococcus aureus was determined


Citation and Details
More data for this
Ligand-Target Pair
Tyrosyl-tRNA synthetase


(Homo sapiens)
BDBM18128
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@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/s2
PDB
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PC sid
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AffyNet 
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase


Citation and Details
More data for this
Ligand-Target Pair