Ligand profile

ZINC78200974

Virtual-screening candidate from ZINC.

Bound to: VK055_4109 — rieske [2Fe-2S] domain protein

Via homolog UniProt Q8GI16 Formula C₁₄H₁₀S
Tanimoto 0.68
Mol. weight 210.30 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC78200974
UniProt (similar protein)
Q8GI16
Tanimoto
0.684
Target protein
VK055_4109

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.30 Da
LogP (Crippen) 3.36
H-bond donors 0
H-bond acceptors 1
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 15
Fraction sp³ C 0.07
Formula C₁₄H₁₀S

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 0.0
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Alert

Matches PAINS filter: thio_ketone(43). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
S=C1c2ccccc2Cc2ccccc21
InChI 
InChI=1S/C14H10S/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
InChIKey 
IIVXOEXOFOWDGP-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
9FL
Homolog
Q8GI16

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_4109.

PDB 7

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)