Ligand profile

ZINC32594762

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₁₇H₁₃Cl₂N₃O₂S₂
Tanimoto 0.53
Mol. weight 426.35 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32594762
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.531
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.35 Da
LogP (Crippen) 4.17
H-bond donors 2
H-bond acceptors 5
TPSA 61.44 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.12
Formula C₁₇H₁₃Cl₂N₃O₂S₂

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 61.4
  • −1 ≤ LogP ≤ 5 4.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.4
  • LogP ≤ 5 4.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 61.4
PAINS Alert

Matches PAINS filter: rhod_sat_A(33). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NN1C(=O)CSC1=S
InChI 
InChI=1S/C17H13Cl2N3O2S2/c18-11-5-3-6-12(19)16(11)20-13-7-2-1-4-10(13)8-14(23)21-22-15(24)9-26-17(22)25/h1-7,20H,8-9H2,(H,21,23)
InChIKey 
AAOFVTLBNJGMET-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
DIF
Homolog
Q8N4Q0

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_1044.

PDB 3

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)