Ligand profile

ZINC2165012

Virtual-screening candidate from ZINC.

Bound to: VK055_0706 — alpha/beta hydrolase fold family protein

Via homolog UniProt P9WNH5 Formula C₇H₆Cl₂O₃S
Tanimoto 0.64
Mol. weight 241.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2165012
UniProt (similar protein)
P9WNH5
Tanimoto
0.640
Target protein
VK055_0706

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.09 Da
LogP (Crippen) 2.55
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.14
Formula C₇H₆Cl₂O₃S

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 54.4
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.1
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChI 
InChI=1S/C7H6Cl2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKey 
BKFMTSFTLSYCKS-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
6OR
Homolog
P9WNH5

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_0706.

PDB 7

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)