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BDBM50110772 5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine-2,4-diamine::CHEMBL21691

SMILES: Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1

InChI Key: InChIKey=PEDYEMSEQIYDBQ-UHFFFAOYSA-N

Data: 8 KI  1 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 9 hits for monomerid = 50110772   
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))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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PC sid
UniChem
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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 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))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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PubMed
0.700n/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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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0.700n/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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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13.9n/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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
PDB
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
15.1n/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))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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23.3n/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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
PDB
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UniChem
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63n/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))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
170n/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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
PDB
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n/an/a 1.06E+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