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BDBM50497026 CHEMBL3233209

SMILES: Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1

InChI Key: InChIKey=YXZULINHSYINAQ-UHFFFAOYSA-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 = 50497026   
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))
BDBM50497026
PNG
(CHEMBL3233209)
Show SMILES Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(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 1.89E+4n/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)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497026
PNG
(CHEMBL3233209)
Show SMILES Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(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 2.43E+5n/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)