Ligand profile

ZINC9115226

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₁₉H₂₄N₂O₃S
Tanimoto 0.62
Mol. weight 360.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9115226
UniProt (similar protein)
P69054
Tanimoto
0.625
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.48 Da
LogP (Crippen) 3.64
H-bond donors 1
H-bond acceptors 4
TPSA 58.64 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.47
Formula C₁₉H₂₄N₂O₃S

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 58.6
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)SCCO1
InChI 
InChI=1S/C19H24N2O3S/c1-14-17(25-13-12-24-14)18(22)20-16-8-6-15(7-9-16)19(23)21-10-4-2-3-5-11-21/h6-9H,2-5,10-13H2,1H3,(H,20,22)
InChIKey 
GZQXGAFATITJSZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CBE
Homolog
P69054

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_03281.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)