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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM25826'   
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r|
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 1.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r|
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair