Ligand profile

CHEMBL1430895

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2863 — amino acid permease family protein

Via homolog UniProt P25376 Formula C₁₀H₇F₃N₂O₂S₂
pchembl 6.06 ~871.0 nM
Mol. weight 308.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1430895
UniProt (similar protein)
P25376
pchembl
6.060 (~871.0 nM)
Target protein
VK055_2863

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.31 Da
LogP (Crippen) 2.63
H-bond donors 0
H-bond acceptors 5
TPSA 59.92 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.20
Formula C₁₀H₇F₃N₂O₂S₂

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 59.9
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChI 
InChI=1S/C10H7F3N2O2S2/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
InChIKey 
OACAJASVXJLTAT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00324

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_2863.

PDB 6

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

Ligand PDB entry

ChEMBL 13

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)