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PDB code 4B1F

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
Glutamate racemase

  (239/255 = 94%)
(Helicobacter pylori)
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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5.80E+3n/an/an/an/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori glutamate racemase


Nature 447: 817-822 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate racemase

  (255/255 = 100%)
(Helicobacter pylori J99)
BDBM50421085
PNG
(CHEMBL2088120)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3cncn3C)c2c(=O)n(C)c1=O |(10.35,-3,;11.12,-1.67,;10.35,-.34,;12.66,-1.67,;13.43,-.33,;14.97,-.33,;16,-1.47,;17.41,-.84,;18.74,-1.6,;18.75,-3.14,;17.42,-3.91,;17.42,-5.46,;18.75,-6.23,;20.09,-5.45,;21.42,-6.22,;22.76,-5.44,;22.75,-3.89,;21.41,-3.13,;20.08,-3.91,;17.24,.69,;18.46,1.62,;19.94,1.17,;20.82,2.43,;19.9,3.66,;18.44,3.16,;17.18,4.05,;15.73,1.01,;14.97,2.33,;15.74,3.66,;13.43,2.34,;12.67,3.67,;12.66,1,;11.12,1.01,)|
Show InChI InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3
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n/an/a 120n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori J99 glutamate racemase


Bioorg Med Chem Lett 22: 5600-7 (2012)

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