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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50294206'   
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))
BDBM50294206
PNG
(1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC |c:22|
Show InChI InChI=1S/C29H32N6O3/c1-37-24-15-18(14-22-16-32-29(31)34-28(22)30)13-20(27(24)38-2)11-12-25(36)35-26(19-7-3-4-8-19)23-10-6-5-9-21(23)17-33-35/h5-6,9-13,15-17,19,26H,3-4,7-8,14H2,1-2H3,(H4,30,31,32,34)/b12-11+
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Similars

Article
PubMed
n/an/a>2.20E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294206
PNG
(1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC |c:22|
Show InChI InChI=1S/C29H32N6O3/c1-37-24-15-18(14-22-16-32-29(31)34-28(22)30)13-20(27(24)38-2)11-12-25(36)35-26(19-7-3-4-8-19)23-10-6-5-9-21(23)17-33-35/h5-6,9-13,15-17,19,26H,3-4,7-8,14H2,1-2H3,(H4,30,31,32,34)/b12-11+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair