Ligand profile

ZINC147863759

Virtual-screening candidate from ZINC.

Bound to: VK055_3288 — alpha/beta hydrolase fold-3 domain protein

Via homolog UniProt L7PYQ2 Formula C₉H₈Cl₂O₃
Tanimoto 0.54
Mol. weight 235.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC147863759
UniProt (similar protein)
L7PYQ2
Tanimoto
0.541
Target protein
VK055_3288

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.07 Da
LogP (Crippen) 2.77
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₈Cl₂O₃

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 46.5
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.1
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H](C(=O)O)c1cccc(Cl)c1Cl
InChI 
InChI=1S/C9H8Cl2O3/c1-14-8(9(12)13)5-3-2-4-6(10)7(5)11/h2-4,8H,1H3,(H,12,13)/t8-/m0/s1
InChIKey 
IMYXMAHJWKKFLS-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
S2T
Homolog
L7PYQ2

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_3288.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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)