Ligand profile

2UL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0891 — beta-lactamase SHV-24

Via homolog PDB 4oqg UniProt Q79DR3 Formula C₁₇H₁₉BN₂O₅
Mol. weight 342.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2UL
PDB
4oqg
UniProt (similar protein)
Q79DR3
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.16 Da
LogP (Crippen) 0.12
H-bond donors 5
H-bond acceptors 5
TPSA 132.88 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.18
Formula C₁₇H₁₉BN₂O₅

Drug-likeness

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

Permeability proxy Check

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 132.9
  • −1 ≤ LogP ≤ 5 0.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.2
  • LogP ≤ 5 0.12
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 132.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccccc2)N)(O)O
InChI 
InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
InChIKey 
WMZXFYUXEUIIHA-LSDHHAIUSA-N

Provenance

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

Method
LigQ nearest_k
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)