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BDBM50034929 6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine::6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE::CHEMBL279679

SMILES: CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1

InChI Key: InChIKey=KKMWDWUZXFYKLD-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 50034929   
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


(Homo sapiens (human))
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 0.840n/an/an/an/an/an/a



Lindsley F. Kimball Research Institute

Curated by ChEMBL


Assay Description
Antimycobacterial activity against Mycobacterium avium complex diihydrofolate reductase (MAC DHFR)


J Med Chem 45: 41-53 (2001)


Article DOI: 10.1021/jm010360c
BindingDB Entry DOI: 10.7270/Q2FQ9VXR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 17n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii


J Med Chem 38: 1778-85 (1995)


Article DOI: 10.1021/jm00010a022
BindingDB Entry DOI: 10.7270/Q2FB520T
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 17n/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)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 17.4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from rat liver


J Med Chem 38: 1778-85 (1995)


Article DOI: 10.1021/jm00010a022
BindingDB Entry DOI: 10.7270/Q2FB520T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 17.4n/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)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 22n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


J Med Chem 39: 1271-80 (1996)


Article DOI: 10.1021/jm950760y
BindingDB Entry DOI: 10.7270/Q2154G39
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 76.7n/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)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 77n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii


J Med Chem 38: 1778-85 (1995)


Article DOI: 10.1021/jm00010a022
BindingDB Entry DOI: 10.7270/Q2FB520T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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PubMed
n/an/a 125n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Pneumocystis carinii dihydrofolate reductase


J Med Chem 39: 1271-80 (1996)


Article DOI: 10.1021/jm950760y
BindingDB Entry DOI: 10.7270/Q2154G39
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 370n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against rat liver dihydrofolate reductase


J Med Chem 39: 1271-80 (1996)


Article DOI: 10.1021/jm950760y
BindingDB Entry DOI: 10.7270/Q2154G39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50034929
PNG
(6-[(2,5-Diethoxy-phenylamino)-methyl]-5-methyl-pyr...)
Show SMILES CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Lindsley F. Kimball Research Institute

Curated by ChEMBL


Assay Description
Antimycobacterial activity against human dihydrofolate reductase (hDHFR)


J Med Chem 45: 41-53 (2001)


Article DOI: 10.1021/jm010360c
BindingDB Entry DOI: 10.7270/Q2FQ9VXR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)