Ligand profile

ZINC18246975

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₂₅H₂₃N₃O₃S
Tanimoto 0.73
Mol. weight 445.54 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18246975
UniProt (similar protein)
C4LW95
Tanimoto
0.733
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.54 Da
LogP (Crippen) 4.92
H-bond donors 0
H-bond acceptors 6
TPSA 58.28 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.20
Formula C₂₅H₂₃N₃O₃S

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 58.3
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.5
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.3
PAINS Alert

Matches PAINS filter: anil_di_alk_B(251). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1Cc1ccco1
InChI 
InChI=1S/C25H23N3O3S/c29-24-23(17-19-8-10-21(11-9-19)27-12-15-30-16-13-27)32-25(26-20-5-2-1-3-6-20)28(24)18-22-7-4-14-31-22/h1-11,14,17H,12-13,15-16,18H2/b23-17+,26-25+
InChIKey 
MFOLYMFHYVBCPJ-AOUVVKEYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3976958
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)