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BDBM50066490 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE::CHEMBL325434::N*6*-(2,5-Dimethoxy-benzyl)-N*6*-methyl-quinazoline-2,4,6-triamine::N6-(2,5-dimethoxybenzyl)-N6-methylquinazoline-2,4,6-triamine

SMILES: COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1

InChI Key: InChIKey=YBJANOUTWRTBDK-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50066490   
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)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 87n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)


J Med Chem 41: 3426-34 (1998)

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


(Lactobacillus casei)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 130n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei ( lcDHFR)


J Med Chem 41: 3426-34 (1998)

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


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


J Med Chem 41: 3426-34 (1998)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 7.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)


J Med Chem 41: 3426-34 (1998)

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


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant 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))
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 26n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)


J Med Chem 41: 3426-34 (1998)

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


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)

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


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 30n/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)


(Pneumocystis carinii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 87n/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))
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 26n/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 (DHFR)


(Pneumocystis carinii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 87n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)

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


(Rattus norvegicus (rat))
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 26n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 130n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei ( lcDHFR)


J Med Chem 41: 3426-34 (1998)

More data for this
Ligand-Target Pair