Ligand profile

ZINC175473

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₁₈H₁₂N₂O₄
Tanimoto 0.71
Mol. weight 320.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC175473
UniProt (similar protein)
P0A9P4
Tanimoto
0.708
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.30 Da
LogP (Crippen) 1.58
H-bond donors 0
H-bond acceptors 4
TPSA 74.76 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₂N₂O₄

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 74.8
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.3
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChI 
InChI=1S/C18H12N2O4/c21-15-11-5-1-2-6-12(11)16(22)19(15)9-10-20-17(23)13-7-3-4-8-14(13)18(20)24/h1-8H,9-10H2
InChIKey 
MSNBDDJGCNYFNM-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL5440854
Homolog
P0A9P4

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)