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Compile Data Set for Download or QSAR

Found 6 hits of ic50 for monomerid = 50429700   
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


(Candida albicans)
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR


Bioorg Med Chem Lett 23: 1279-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.008
BindingDB Entry DOI: 10.7270/Q2RV0Q2N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 26n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 29n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 29n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption


Drug Metab Dispos 40: 2002-8 (2012)


Article DOI: 10.1124/dmd.112.046870
BindingDB Entry DOI: 10.7270/Q22R3TCT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem Lett 23: 1279-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.008
BindingDB Entry DOI: 10.7270/Q2RV0Q2N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 400n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair