Ligand profile

ZINC143548

Virtual-screening candidate from ZINC.

Bound to: VK055_0461 — carbonate dehydratase carbonic anhydrase

Via homolog UniProt Q5TU56 Formula C₁₂H₁₃N₃O₄S₂
Tanimoto 1.00
Mol. weight 327.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC143548
UniProt (similar protein)
Q5TU56
Tanimoto
1.000
Target protein
VK055_0461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.39 Da
LogP (Crippen) 0.72
H-bond donors 3
H-bond acceptors 5
TPSA 132.35 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₂H₁₃N₃O₄S₂

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 132.3
  • −1 ≤ LogP ≤ 5 0.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.4
  • LogP ≤ 5 0.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 132.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChI 
InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
InChIKey 
GCQZFVAHUZIDRP-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
CHEMBL269122
Homolog
Q5TU56

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_0461.

PDB 1

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

Ligand PDB entry

ChEMBL 55

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)