Ligand profile

ZINC994429

Virtual-screening candidate from ZINC.

Bound to: VK055_0599 — arylamine N-acetyltransferase

Via homolog UniProt P50295 Formula C₁₂H₁₀INO₃S₂
Tanimoto 0.75
Mol. weight 407.25 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC994429
UniProt (similar protein)
P50295
Tanimoto
0.750
Target protein
VK055_0599

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.25 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 5
TPSA 58.56 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.17
Formula C₁₂H₁₀INO₃S₂

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 58.6
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.3
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.6
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1O
InChI 
InChI=1S/C12H10INO3S2/c1-2-17-8-4-6(3-7(13)10(8)15)5-9-11(16)14-12(18)19-9/h3-5,15H,2H2,1H3,(H,14,16,18)/b9-5+
InChIKey 
VDECGHQPSPIHBS-WEVVVXLNSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL458614
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)