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PDB code 4G95

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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

  (186/186 = 100%)
(Homo sapiens (human))
BDBM50135141
PNG
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)
Show SMILES Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
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PC sid
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Article
PubMed
24n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay


Eur J Med Chem 95: 76-95 (2015)

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

  (167/186 = 90%)
(Rattus norvegicus (rat))
BDBM50135141
PNG
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)
Show SMILES Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
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PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from rat liver.


J Med Chem 46: 5074-82 (2003)

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