Ligand profile

ZINC4660312

Virtual-screening candidate from ZINC.

Bound to: KP13_03356 — Alkyl hydroperoxide reductase subunit F

Via homolog UniProt C4LW95 Formula C₂₀H₂₀N₂O₂S
Tanimoto 0.65
Mol. weight 352.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4660312
UniProt (similar protein)
C4LW95
Tanimoto
0.651
Target protein
KP13_03356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.46 Da
LogP (Crippen) 4.63
H-bond donors 0
H-bond acceptors 4
TPSA 41.90 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₂₀H₂₀N₂O₂S

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 41.9
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.5
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 41.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1C(=O)/C(=C\c2ccc(C)c(OC)c2)S/C1=N\c1ccccc1
InChI 
InChI=1S/C20H20N2O2S/c1-4-22-19(23)18(13-15-11-10-14(2)17(12-15)24-3)25-20(22)21-16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b18-13+,21-20-
InChIKey 
YXJBITSODJJEQR-BIXZQSIESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3913125
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)