Ligand profile

WY4

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

Bound to: VK055_0891 — beta-lactamase SHV-24

Direct evidence PDB 1ong UniProt P0AD64 Formula C₁₃H₁₃N₃O₄S
Mol. weight 307.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WY4
PDB
1ong
UniProt (this protein)
P0AD64
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.33 Da
LogP (Crippen) 0.81
H-bond donors 1
H-bond acceptors 7
TPSA 93.78 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₃H₁₃N₃O₄S

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 93.8
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.3
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O
InChI 
InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1
InChIKey 
CTKODGPKPNVQNS-GFCCVEGCSA-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)