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PubMed code 26617968

Compile data set for download or QSAR
Found 4 hits of 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


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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PubMed
n/an/a 8.30n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)
BDBM50138163
PNG
(CHEMBL3752202)
Show SMILES Cc1cccc(Oc2ccc(cc2)-c2nc(N)nc(N)n2)c1C
Show InChI InChI=1S/C17H17N5O/c1-10-4-3-5-14(11(10)2)23-13-8-6-12(7-9-13)15-20-16(18)22-17(19)21-15/h3-9H,1-2H3,(H4,18,19,20,21,22)
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Article
PubMed
n/an/a 2.59E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50138163
PNG
(CHEMBL3752202)
Show SMILES Cc1cccc(Oc2ccc(cc2)-c2nc(N)nc(N)n2)c1C
Show InChI InChI=1S/C17H17N5O/c1-10-4-3-5-14(11(10)2)23-13-8-6-12(7-9-13)15-20-16(18)22-17(19)21-15/h3-9H,1-2H3,(H4,18,19,20,21,22)
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Article
PubMed
n/an/a 4.20E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%