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BDBM50059933 8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine::8-(3,4,5-trimethoxyphenyl)-9H-purine-2,6-diamine::CHEMBL431257

SMILES: COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1

InChI Key: InChIKey=QPWGTISXOSFSHJ-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50059933   
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


(Rattus norvegicus (rat))
BDBM50059933
PNG
(8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1
Show InChI InChI=1S/C14H16N6O3/c1-21-7-4-6(5-8(22-2)10(7)23-3)12-17-9-11(15)18-14(16)20-13(9)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
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Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 40: 3032-9 (1997)


Article DOI: 10.1021/jm970271t
BindingDB Entry DOI: 10.7270/Q2GX49PG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50059933
PNG
(8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1
Show InChI InChI=1S/C14H16N6O3/c1-21-7-4-6(5-8(22-2)10(7)23-3)12-17-9-11(15)18-14(16)20-13(9)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
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Article
PubMed
n/an/a 5.94E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 40: 3032-9 (1997)


Article DOI: 10.1021/jm970271t
BindingDB Entry DOI: 10.7270/Q2GX49PG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059933
PNG
(8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1
Show InChI InChI=1S/C14H16N6O3/c1-21-7-4-6(5-8(22-2)10(7)23-3)12-17-9-11(15)18-14(16)20-13(9)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay


Bioorg Med Chem 18: 1684-701 (2010)


Article DOI: 10.1016/j.bmc.2009.12.066
BindingDB Entry DOI: 10.7270/Q2668D9K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059933
PNG
(8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1
Show InChI InChI=1S/C14H16N6O3/c1-21-7-4-6(5-8(22-2)10(7)23-3)12-17-9-11(15)18-14(16)20-13(9)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
PDB
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Reactome pathway
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UniChem

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Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR by spectrophotometric assay


Bioorg Med Chem 18: 1684-701 (2010)


Article DOI: 10.1016/j.bmc.2009.12.066
BindingDB Entry DOI: 10.7270/Q2668D9K
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059933
PNG
(8-(3,4,5-Trimethoxy-phenyl)-9H-purine-2,6-diamine ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc2nc(N)nc(N)c2[nH]1
Show InChI InChI=1S/C14H16N6O3/c1-21-7-4-6(5-8(22-2)10(7)23-3)12-17-9-11(15)18-14(16)20-13(9)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 40: 3032-9 (1997)


Article DOI: 10.1021/jm970271t
BindingDB Entry DOI: 10.7270/Q2GX49PG
More data for this
Ligand-Target Pair