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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 430.4
BDBM50452175

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50452175
PNG
(CHEMBL4218788)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1
Show InChI InChI=1S/C24H23FN6O/c25-18-7-5-17(6-8-18)23(32)28-12-11-15-1-3-16(4-2-15)14-29-19-9-10-21-20(13-19)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 118n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophoto...


Bioorg Med Chem 25: 6467-6478 (2017)


Article DOI: 10.1016/j.bmc.2017.10.017
BindingDB Entry DOI: 10.7270/Q2D50QJX
More data for this
Ligand-Target Pair
Cysteine proteinase falcipain 2a


(Plasmodium falciparum)
BDBM50452175
PNG
(CHEMBL4218788)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1
Show InChI InChI=1S/C24H23FN6O/c25-18-7-5-17(6-8-18)23(32)28-12-11-15-1-3-16(4-2-15)14-29-19-9-10-21-20(13-19)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.70E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 min...


Bioorg Med Chem 25: 6467-6478 (2017)


Article DOI: 10.1016/j.bmc.2017.10.017
BindingDB Entry DOI: 10.7270/Q2D50QJX
More data for this
Ligand-Target Pair