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BDBM18238 2,4-diamino-5-deazapteridine, 7::Piritrexim analogue,30::ethyl 4-[3-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl}methyl)-4-methoxyphenoxy]butanoate

SMILES: CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1

InChI Key: InChIKey=OJXNTDHQQMJPKJ-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 2 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 5 hits for monomerid = 18238   
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)


(Pneumocystis carinii)
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

MMDB
PDB
Article
PubMed
n/an/a 6.5n/an/an/an/a7.437



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)

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


(Toxoplasma gondii)
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)

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


(Bacillus cereus (ATCC 14579))
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 880n/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))
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
PDB
MMDB

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

Similars

Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)

More data for this
Ligand-Target Pair