Ligand profile

ZINC25436796

Virtual-screening candidate from ZINC.

Bound to: VK055_4046 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₇H₁₄F₃NO₃
Tanimoto 0.63
Mol. weight 337.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25436796
UniProt (similar protein)
P06721
Tanimoto
0.628
Target protein
VK055_4046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.30 Da
LogP (Crippen) 3.18
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.18
Formula C₁₇H₁₄F₃NO₃

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 55.4
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.3
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CNC(=O)c1ccccc1C(F)(F)F)OCc1ccccc1
InChI 
InChI=1S/C17H14F3NO3/c18-17(19,20)14-9-5-4-8-13(14)16(23)21-10-15(22)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,23)
InChIKey 
OUCXRIMAMQBYOU-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
CHEMBL219268
Homolog
P06721

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_4046.

PDB 17

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

Ligand PDB entry

ChEMBL 4

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)