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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50226274'   
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


(Mus musculus (Mouse))
BDBM50226274
PNG
(CHEMBL3349020)
Show SMILES CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11-,15+/m1/s1
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PC sid
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3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells


J Med Chem 29: 1056-61 (1986)


Article DOI: 10.1021/jm00156a026
BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50226274
PNG
(CHEMBL3349020)
Show SMILES CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11-,15+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469


J Med Chem 29: 1056-61 (1986)


Article DOI: 10.1021/jm00156a026
BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50226274
PNG
(CHEMBL3349020)
Show SMILES CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11-,15+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver


J Med Chem 29: 1056-61 (1986)


Article DOI: 10.1021/jm00156a026
BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair