Ligand profile

ZINC13546520

Virtual-screening candidate from ZINC.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt C4LW95 Formula C₂₁H₁₅N₃O₄S
Tanimoto 0.76
Mol. weight 405.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13546520
UniProt (similar protein)
C4LW95
Tanimoto
0.759
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.44 Da
LogP (Crippen) 4.99
H-bond donors 0
H-bond acceptors 6
TPSA 88.95 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.05
Formula C₂₁H₁₅N₃O₄S

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 88.9
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.4
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 88.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1Cc1ccco1
InChI 
InChI=1S/C21H15N3O4S/c25-20-19(13-15-8-10-17(11-9-15)24(26)27)29-21(22-16-5-2-1-3-6-16)23(20)14-18-7-4-12-28-18/h1-13H,14H2/b19-13-,22-21-
InChIKey 
DCYFKYBXEOXJIB-DPBNUBQISA-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)