BindingDB logo
myBDB logout

BDBM50452169 CHEMBL3819601

SMILES: Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl

InChI Key: InChIKey=KNUBCZHIBGZRJT-UHFFFAOYSA-N

Data: 1 KI  1 IC50

PDB links: 2 PDB IDs match this monomer.

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 2 hits for monomerid = 50452169   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50452169
PNG
(CHEMBL3819601)
Show SMILES Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
48n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology at Thailand

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as reduction in NADPH consumption by spectrophotometric method


ACS Med Chem Lett 9: 1235-1240 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00389
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50452169
PNG
(CHEMBL3819601)
Show SMILES Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)
PDB
MMDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 229n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


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
3D
3D Structure (crystal)