Ligand profile

ZINC1065235

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₁₄H₁₀N₂O₂S₂
Tanimoto 0.70
Mol. weight 302.38 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1065235
UniProt (similar protein)
C4LW95
Tanimoto
0.696
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.38 Da
LogP (Crippen) 3.08
H-bond donors 0
H-bond acceptors 5
TPSA 46.34 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀N₂O₂S₂

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 46.3
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.4
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.3
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 
O=C1/C(=C\c2ccccn2)SC(=S)N1Cc1ccco1
InChI 
InChI=1S/C14H10N2O2S2/c17-13-12(8-10-4-1-2-6-15-10)20-14(19)16(13)9-11-5-3-7-18-11/h1-8H,9H2/b12-8+
InChIKey 
MGCPUYVEJXVKDV-XYOKQWHBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3926452
Homolog
C4LW95

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04217.

PDB 5

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

Ligand PDB entry

ChEMBL 16

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)