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PDB code 2W3B

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase

  (187/187 = 100%)
(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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PubMed
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)


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

  (168/187 = 90%)
(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


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

  (168/187 = 90%)
(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)

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

  (168/187 = 90%)
(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)

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

  (187/187 = 100%)
(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)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output