Ligand profile

ZINC2567167

Virtual-screening candidate from ZINC.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt O76290 Formula C₈H₅F₃N₂S₂
Tanimoto 1.00
Mol. weight 250.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2567167
UniProt (similar protein)
O76290
Tanimoto
1.000
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.27 Da
LogP (Crippen) 3.49
H-bond donors 1
H-bond acceptors 4
TPSA 38.91 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.12
Formula C₈H₅F₃N₂S₂

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 38.9
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2ccc(SC(F)(F)F)cc2s1
InChI 
InChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey 
PBRVVEXJMLEKMJ-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
EUH
Homolog
O76290

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 35

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)