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PDB code 3K47

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (186/186 = 100%)
(Mus musculus (Mouse))
BDBM33394
PNG
(2,4-diaminofuro[2,3-d]pyrimidine, 1a | E-isomer)
Show SMILES COc1ccccc1\C(C)=C\c1coc2nc(N)nc(N)c12
Show InChI InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
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Article
PubMed
n/an/a 1.45E+4n/an/an/an/a7.437



Duquesne University



Assay Description
Standard DHFR assays were conducted at 37 deg C with continuous recording of change of OD at 340 nm. All determinations of IC50 were made by fitting ...


Bioorg Med Chem 17: 7324-36 (2009)

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

  (167/186 = 90%)
(Homo sapiens (human))
BDBM33394
PNG
(2,4-diaminofuro[2,3-d]pyrimidine, 1a | E-isomer)
Show SMILES COc1ccccc1\C(C)=C\c1coc2nc(N)nc(N)c12
Show InChI InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
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PubMed
n/an/a 1.64E+4n/an/an/an/a7.437



Duquesne University



Assay Description
Standard DHFR assays were conducted at 37 deg C with continuous recording of change of OD at 340 nm. All determinations of IC50 were made by fitting ...


Bioorg Med Chem 17: 7324-36 (2009)

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

  (180/186 = 97%)
(Rattus norvegicus (rat))
BDBM33394
PNG
(2,4-diaminofuro[2,3-d]pyrimidine, 1a | E-isomer)
Show SMILES COc1ccccc1\C(C)=C\c1coc2nc(N)nc(N)c12
Show InChI InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 1.85E+4n/an/an/an/a7.437



Duquesne University



Assay Description
Standard DHFR assays were conducted at 37 deg C with continuous recording of change of OD at 340 nm. All determinations of IC50 were made by fitting ...


Bioorg Med Chem 17: 7324-36 (2009)

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