Ligand profile

ZINC5683627

Virtual-screening candidate from ZINC.

Bound to: VK055_0891 — beta-lactamase SHV-24

Via homolog UniProt Q932Y6 Formula C₁₃H₁₁N₃S₂
Tanimoto 1.00
Mol. weight 273.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5683627
UniProt (similar protein)
Q932Y6
Tanimoto
1.000
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.39 Da
LogP (Crippen) 3.34
H-bond donors 1
H-bond acceptors 5
TPSA 30.71 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₃H₁₁N₃S₂

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 30.7
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 30.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChI 
InChI=1S/C13H11N3S2/c17-13-15-14-12(11-7-4-8-18-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
InChIKey 
KRFZPLJZACBNAG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1456096
Homolog
Q932Y6

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 44

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 49

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

Compound Similarity (Tanimoto)