Ligand profile

ZINC2975508

Virtual-screening candidate from ZINC.

Bound to: VK055_0773 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₀H₈F₆N₂O
Tanimoto 0.59
Mol. weight 286.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2975508
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 286.17 Da
LogP (Crippen) 3.07
H-bond donors 1
H-bond acceptors 2
TPSA 41.99 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₀H₈F₆N₂O

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 42.0
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.2
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccnc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C10H8F6N2O/c1-5-3-2-4-17-7(5)18-8(19)6(9(11,12)13)10(14,15)16/h2-4,6H,1H3,(H,17,18,19)
InChIKey 
CENLNFIKFNUSNB-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)