Ligand profile

ZINC12323380

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₁₇H₁₅NO₂S
Tanimoto 0.60
Mol. weight 297.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12323380
UniProt (similar protein)
P69054
Tanimoto
0.595
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.38 Da
LogP (Crippen) 3.76
H-bond donors 1
H-bond acceptors 3
TPSA 38.33 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₇H₁₅NO₂S

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 38.3
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.4
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)C1=C(c2ccccc2)SCCO1
InChI 
InChI=1S/C17H15NO2S/c19-17(18-14-9-5-2-6-10-14)15-16(21-12-11-20-15)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)
InChIKey 
MNYLAPPRXUYQLD-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)