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PDB code 4CRJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase

  (157/158 > 99%)
(Staphylococcus aureus)
BDBM50031522
PNG
(CHEMBL3233207)
Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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PC sid
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PDB
Article
PubMed
n/an/an/a 1.09E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase

  (157/158 > 99%)
(Staphylococcus aureus)
BDBM50031522
PNG
(CHEMBL3233207)
Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
PDB

KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 7.66E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output