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BDBM50484526 CHEMBL1928284

SMILES: Nc1nc2ncc(CNCCN3CCC(CC3)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1

InChI Key: InChIKey=KWIHONXLDHOYOZ-YMYXXHFHSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50484526   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484526
PNG
(CHEMBL1928284)
Show SMILES Nc1nc2ncc(CNCCN3CCC(CC3)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1
Show InChI InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a>1.00E+5n/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


(Escherichia coli (strain K12))
BDBM50484526
PNG
(CHEMBL1928284)
Show SMILES Nc1nc2ncc(CNCCN3CCC(CC3)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1
Show InChI InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a>1.50E+5n/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)