Ligand profile

ZINC3844326

Virtual-screening candidate from ZINC.

Bound to: VK055_0773 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₀H₆F₆N₂O₃
Tanimoto 0.59
Mol. weight 316.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3844326
UniProt (similar protein)
P06721
Tanimoto
0.590
Target protein
VK055_0773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.16 Da
LogP (Crippen) 3.27
H-bond donors 1
H-bond acceptors 3
TPSA 72.24 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.30
Formula C₁₀H₆F₆N₂O₃

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 72.2
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.2
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1[N+](=O)[O-])C(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C10H6F6N2O3/c11-9(12,13)7(10(14,15)16)8(19)17-5-3-1-2-4-6(5)18(20)21/h1-4,7H,(H,17,19)
InChIKey 
LNIIVZWDKYOIEO-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
CHEMBL218090
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_0773.

PDB 12

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

Ligand PDB entry

ChEMBL 6

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)