Ligand profile

ZINC4682460

Virtual-screening candidate from ZINC.

Bound to: KP13_03356 — Alkyl hydroperoxide reductase subunit F

Via homolog UniProt C4LW95 Formula C₁₇H₁₄N₂O₄S
Tanimoto 0.65
Mol. weight 342.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4682460
UniProt (similar protein)
C4LW95
Tanimoto
0.650
Target protein
KP13_03356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.38 Da
LogP (Crippen) 3.10
H-bond donors 0
H-bond acceptors 6
TPSA 72.11 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.12
Formula C₁₇H₁₄N₂O₄S

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 72.1
  • −1 ≤ LogP ≤ 5 3.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccco2)C1=O
InChI 
InChI=1S/C17H14N2O4S/c1-22-15(20)10-14-16(21)19(11-13-8-5-9-23-13)17(24-14)18-12-6-3-2-4-7-12/h2-10H,11H2,1H3/b14-10+,18-17-
InChIKey 
CVARNWQFYPWEKQ-IBZGOXDYSA-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_03356.

PDB 4

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)