Ligand profile

ZINC57916

Virtual-screening candidate from ZINC.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₁₀H₅F₃O₃
Tanimoto 1.00
Mol. weight 230.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57916
UniProt (similar protein)
P37058
Tanimoto
1.000
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.14 Da
LogP (Crippen) 2.52
H-bond donors 1
H-bond acceptors 3
TPSA 50.44 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.10
Formula C₁₀H₅F₃O₃

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 50.4
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.1
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
InChI 
InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChIKey 
CCKWMCUOHJAVOL-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
CHEMBL104679
Homolog
P37058

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_1452.

PDB 1

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)