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BDBM50391252 CHEMBL368065

SMILES: COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1

InChI Key: InChIKey=BCSQOKKPMXNMHQ-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50391252   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391252
PNG
(CHEMBL368065)
Show SMILES COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50391252
PNG
(CHEMBL368065)
Show SMILES COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.84E+4n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391252
PNG
(CHEMBL368065)
Show SMILES COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.13E+3n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391252
PNG
(CHEMBL368065)
Show SMILES COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair