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PDB code 4M5I

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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

  (159/159 = 100%)
(Escherichia coli (strain K12))
BDBM50497030
PNG
(CHEMBL3233203)
Show SMILES Cc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6.40E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

  (159/159 = 100%)
(Escherichia coli (strain K12))
BDBM50497030
PNG
(CHEMBL3233203)
Show SMILES Cc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 6.70E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
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