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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50035483'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50035483
PNG
(5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...)
Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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antibodypedia
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PC cid
PC sid
PDB
UniChem
Article
PubMed
10.2n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50035483
PNG
(5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...)
Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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n/an/a 28n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) of in rat liver


J Med Chem 37: 4522-8 (1995)


BindingDB Entry DOI: 10.7270/Q2DF6RVD
More data for this
Ligand-Target Pair