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BDBM18510 5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy}pentanoic acid::CHEMBL37520::Diaminopyrimidine, 22

SMILES: COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N

InChI Key: InChIKey=ALDCXILJAYAUTH-UHFFFAOYSA-N

Data: 13 IC50

PDB links: 5 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 13 hits for monomerid = 18510   
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 (DHFR)


(Bacillus cereus (ATCC 14579))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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Article
PubMed
n/an/a 7.37E+4n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


Antimicrob Agents Chemother 50: 3435-43 (2006)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver


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


(Toxoplasma gondii)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)


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


(Escherichia coli)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 49n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.


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


(Mycobacterium avium)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 5.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)


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


(Toxoplasma gondii)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii


J Med Chem 46: 1726-36 (2003)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 4.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined


J Med Chem 47: 2475-85 (2004)

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


(Mycobacterium avium)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 5.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium


J Med Chem 46: 1726-36 (2003)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver


J Med Chem 46: 1726-36 (2003)

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


(Homo sapiens (human))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihdrofolate reductace enzyme of Cryptosporidium parvum of bovine origin


J Med Chem 47: 1475-86 (2004)

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


(Homo sapiens (human))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihdrofolate reductace enzyme of humans


J Med Chem 47: 1475-86 (2004)

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


(Homo sapiens (human))
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihdrofolate reductace enzyme of Cryptosporidium parvum of human origin


J Med Chem 47: 1475-86 (2004)

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


(Pneumocystis carinii)
BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 54n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii


J Med Chem 46: 1726-36 (2003)

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