new BindingDB logo
myBDB logout

BDBM18781 5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine::CHEMBL282275::P21

SMILES: CCc1nc(N)nc(N)c1-c1ccc(Br)cc1

InChI Key: InChIKey=QBWDUOPHQODKEA-UHFFFAOYSA-N

Data: 6 KI  3 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 7 hits for monomerid = 18781   
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))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


J Med Chem 47: 4258-67 (2004)

Checked by Author
Article DOI: 10.1021/jm040769c
BindingDB Entry DOI: 10.7270/Q2HH6JKZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.780 -12.4 90n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant SP21


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.59n/a 3.01E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
31.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
44.3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


J Med Chem 45: 1244-52 (2002)


BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)