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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for entry = 2204   
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 (DHFR)


(Bacillus anthracis)
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
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 15n/an/an/an/a7.122



University of Tennessee at Knoxville



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


J Med Chem 50: 4374-81 (2007)


Article DOI: 10.1021/jm070319v
BindingDB Entry DOI: 10.7270/Q2PG1Q0Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18068
PNG
(2-amino-6-(methylamino)-5-nitropyrimidin-4-ol | CH...)
Show SMILES CNc1nc(N)[nH]c(=O)c1[N+]([O-])=O
Show InChI InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.04E+5n/an/an/an/a7.122



University of Tennessee at Knoxville



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


J Med Chem 50: 4374-81 (2007)


Article DOI: 10.1021/jm070319v
BindingDB Entry DOI: 10.7270/Q2PG1Q0Q
More data for this
Ligand-Target Pair