Ligand profile

ZINC9957365

Virtual-screening candidate from ZINC.

Bound to: KP13_03356 — Alkyl hydroperoxide reductase subunit F

Via homolog UniProt C4LW95 Formula C₂₆H₂₂N₂O₅S
Tanimoto 0.65
Mol. weight 474.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9957365
UniProt (similar protein)
C4LW95
Tanimoto
0.647
Target protein
KP13_03356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.54 Da
LogP (Crippen) 4.96
H-bond donors 1
H-bond acceptors 6
TPSA 88.43 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.12
Formula C₂₆H₂₂N₂O₅S

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 88.4
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 88.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChI 
InChI=1S/C26H22N2O5S/c1-32-22-14-19(12-13-21(22)33-17-24(29)30)15-23-25(31)28(16-18-8-4-2-5-9-18)26(34-23)27-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,29,30)/b23-15-,27-26-
InChIKey 
IXOAMJSMCLTFIC-WTTGCPTKSA-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)