Ligand profile

ZINC12341774

Virtual-screening candidate from ZINC.

Bound to: VK055_0599 — arylamine N-acetyltransferase

Via homolog UniProt P50295 Formula C₁₂H₁₁NO₃S
Tanimoto 0.74
Mol. weight 249.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12341774
UniProt (similar protein)
P50295
Tanimoto
0.737
Target protein
VK055_0599

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.29 Da
LogP (Crippen) 2.36
H-bond donors 0
H-bond acceptors 4
TPSA 46.61 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₁NO₃S

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 46.6
  • −1 ≤ LogP ≤ 5 2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.3
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 46.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1
InChI 
InChI=1S/C12H11NO3S/c1-13-11(14)10(17-12(13)15)7-8-3-5-9(16-2)6-4-8/h3-7H,1-2H3/b10-7-
InChIKey 
LQCLLWWODNPCCK-YFHOEESVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL458955
Homolog
P50295

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_0599.

PDB 5

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

Ligand PDB entry

ChEMBL 7

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)