BDBM18131 SB-243545::butyl (2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-2-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]acetate

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

InChI Key: InChIKey=IPZUTNGJHRAITA-FULAYSDLSA-N

Data: 1 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 1 hit for monomerid = 18131   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
tRNA synthetase (TyrRS) (Staphylococcus aureus)	BDBM18131 (SB-243545 | butyl (2S)-2-[(2S)-2-amino-3-(4-hydrox...) Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)OCCCC)[C@H](O)[C@](O)(CO)[C@@H](O)CN1O |r| Show InChI InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.9	37
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) Article DOI: 10.1110/ps.18001 BindingDB Entry DOI: 10.7270/Q2NG4NXT
					More data for this Ligand-Target Pair				3D Structure (crystal)