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BDBM50051923 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE::CHEMBL36245::N*6*-(3,5-Dimethoxy-benzyl)-N*6*-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine

SMILES: COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1

InChI Key: InChIKey=XWCCXDBXMCTZPW-UHFFFAOYSA-N

Data: 10 IC50

PDB links: 1 PDB ID matches 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 = 50051923   
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)


(Toxoplasma gondii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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PubMed
n/an/a 21n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)

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


(Toxoplasma gondii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 29n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


J Med Chem 41: 3426-34 (1998)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 72n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver dihydrofolate reductase (in 90 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)

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


(Pneumocystis carinii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 76n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)

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


(Toxoplasma gondii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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PubMed
n/an/a 31n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)

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


(Toxoplasma gondii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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PubMed
n/an/a 29n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Toxoplasma gondii dihydrofolate reductase (in 50 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)


J Med Chem 41: 3426-34 (1998)

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


(Pneumocystis carinii)
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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PubMed
n/an/a 76n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)

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


(Rattus norvegicus (rat))
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 72n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50051923
PNG
(2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
PDB
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PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human dihydrofolate reductase(in 50 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)

More data for this
Ligand-Target Pair