Ligand profile

ZINC3884773

Virtual-screening candidate from ZINC.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P13866 Formula C₁₄H₁₂N₂O₆S
Tanimoto 0.72
Mol. weight 336.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3884773
UniProt (similar protein)
P13866
Tanimoto
0.717
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.33 Da
LogP (Crippen) 2.40
H-bond donors 2
H-bond acceptors 5
TPSA 126.61 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₄H₁₂N₂O₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.6
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChI 
InChI=1S/C14H12N2O6S/c1-9-6-7-10(16(19)20)8-13(9)23(21,22)15-12-5-3-2-4-11(12)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKey 
HTZHIPSYUAFAFE-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
CHEMBL1383315
Homolog
P13866

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_3809.

ChEMBL 100

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)