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PDB code 3S7A

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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))
BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 0.92-1.3


J Med Chem 47: 2475-85 (2004)

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

  (186/186 = 100%)
(Homo sapiens (human))
BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 2n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 1.7-2.3


J Med Chem 47: 2475-85 (2004)

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

  (186/186 = 100%)
(Homo sapiens (human))
BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 9.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 8.9-11


J Med Chem 47: 2475-85 (2004)

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

  (167/186 = 90%)
(Rattus norvegicus (rat))
BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 1100-1800


J Med Chem 47: 2475-85 (2004)

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