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PDB code 4F7V

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

  (158/158 = 100%)
(Escherichia coli (strain K12))
BDBM50485340
PNG
(CHEMBL2046607)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 9.53E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins


Bioorg Med Chem 20: 4303-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.060
BindingDB Entry DOI: 10.7270/Q2HM5CBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

  (158/158 = 100%)
(Escherichia coli (strain K12))
BDBM50485340
PNG
(CHEMBL2046607)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 4.16E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK at pH 8.3 by fluorometric titration


Bioorg Med Chem 20: 4303-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.060
BindingDB Entry DOI: 10.7270/Q2HM5CBD
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