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PDB code 2KGK

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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)

  (162/162 = 100%)
(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
MMDB

KEGG

B.MOAD
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PC cid
PC sid
PDB
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Similars

AffyNet 
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PDB
Article
PubMed
300n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)

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

  (162/162 = 100%)
(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 890n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)

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

  (162/162 = 100%)
(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 890n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)

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