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BDBM50138949 Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester::CHEMBL162126

SMILES: Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1ccccc1

InChI Key: InChIKey=XTKDYHQTGMASTI-UHFFFAOYSA-N

Data: 4 KI

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 = 50138949   
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-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138949
PNG
(Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-y...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1ccccc1
Show InChI InChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138949
PNG
(Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-y...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1ccccc1
Show InChI InChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138949
PNG
(Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-y...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1ccccc1
Show InChI InChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.40n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138949
PNG
(Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-y...)
Show SMILES Nc1nc(N)c(c(CCCOC(=O)c2ccccc2)n1)-c1ccccc1
Show InChI InChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair