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PDB code 2AM1

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
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (MurF)

  (450/454 > 99%)
(Streptococcus pneumoniae)
BDBM50137775
PNG
(2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTH...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)
PDB
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UniProtKB/TrEMBL

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PC sid
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n/an/a 1.00E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Inhibition of D-Ala-D-Ala adding enzyme (MurF) from Streptococcus pneumoniase.


Chem Biol Drug Des 67: 58-65 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurF (S. pneumoniae)

  (454/454 = 100%)
(Streptococcus pneumoniae (Firmicutes))
BDBM50137775
PNG
(2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTH...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)
PDB
MMDB

KEGG

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n/an/a 1.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

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