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BDBM26519 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine::Propargyl inhibitor, 17::Propargyl-linked, 11

SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC

InChI Key: InChIKey=NNFDQABYXZBKRK-UHFFFAOYSA-N

Data: 1 KI  9 IC50

PDB links: 7 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 10 hits for monomerid = 26519   
Target
(Institution)
LigandTarget
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 (DHFR)


(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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Article
PubMed
300n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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Article
PubMed
n/an/a 890n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as susbtrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as susbtrate


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
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PDB
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
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Article
PubMed
n/an/a 1.28E+3n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
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UniChem

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Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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Article
PubMed
n/an/a 8.20n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
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PC sid
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Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 890n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)