Ligand profile

TEM

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: VK055_0891 — beta-lactamase SHV-24

Direct evidence PDB 2a49 UniProt P0AD64 Formula C₇H₁₁NO₃
Mol. weight 157.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TEM
PDB
2a49
UniProt (this protein)
P0AD64
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 157.17 Da
LogP (Crippen) -0.76
H-bond donors 2
H-bond acceptors 4
TPSA 66.40 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.43
Formula C₇H₁₁NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 66.4
  • −1 ≤ LogP ≤ 5 -0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 157.2
  • LogP ≤ 5 -0.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C=O)C(CN\C=C\C=O)O
InChI 
InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+
InChIKey 
FXITUJNZFYVSNC-HNQUOIGGSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00144' 'PF13354

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0891.

PDB 43

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)