Ligand profile

ZINC9435441

Virtual-screening candidate from ZINC.

Bound to: VK055_3836 — na+ symporter family protein

Via homolog UniProt Q86YT5 Formula C₂₂H₂₅ClFN₃O₄S
Tanimoto 0.67
Mol. weight 481.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9435441
UniProt (similar protein)
Q86YT5
Tanimoto
0.667
Target protein
VK055_3836

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.98 Da
LogP (Crippen) 2.70
H-bond donors 2
H-bond acceptors 4
TPSA 95.58 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.36
Formula C₂₂H₂₅ClFN₃O₄S

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 95.6
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.0
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 95.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1
InChI 
InChI=1S/C22H25ClFN3O4S/c23-18-3-1-16(2-4-18)15-26-21(28)9-12-25-22(29)17-10-13-27(14-11-17)32(30,31)20-7-5-19(24)6-8-20/h1-8,17H,9-15H2,(H,25,29)(H,26,28)
InChIKey 
SPHFOJVORWYONN-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
CHEMBL5723572
Homolog
Q86YT5

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_3836.

PDB 6

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

Ligand PDB entry

ChEMBL 27

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)