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PDB code 3UDV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3.16E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP


Bioorg Med Chem 20: 47-57 (2012)


Article DOI: 10.1016/j.bmc.2011.11.032
BindingDB Entry DOI: 10.7270/Q2HX1GJX
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))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3.16E+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))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 2.55E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK


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))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 2.55E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis


Bioorg Med Chem 20: 47-57 (2012)


Article DOI: 10.1016/j.bmc.2011.11.032
BindingDB Entry DOI: 10.7270/Q2HX1GJX
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