Ligand profile

ZINC13474734

Virtual-screening candidate from ZINC.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P26431 Formula C₁₂H₁₇N₃O₃S
Tanimoto 1.00
Mol. weight 283.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13474734
UniProt (similar protein)
P26431
Tanimoto
1.000
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.35 Da
LogP (Crippen) 0.63
H-bond donors 2
H-bond acceptors 3
TPSA 115.61 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.33
Formula C₁₂H₁₇N₃O₃S

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 115.6
  • −1 ≤ LogP ≤ 5 0.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.4
  • LogP ≤ 5 0.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 115.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChI 
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey 
IWXNYAIICFKCTM-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
HG0
Homolog
P26431

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_5137.

PDB 2

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

Ligand PDB entry

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)