Ligand profile

ZINC28404190

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₁₈H₁₇NO₂S
Tanimoto 0.57
Mol. weight 311.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28404190
UniProt (similar protein)
P69054
Tanimoto
0.565
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.41 Da
LogP (Crippen) 4.07
H-bond donors 1
H-bond acceptors 3
TPSA 38.33 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.17
Formula C₁₈H₁₇NO₂S

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 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.4
  • LogP ≤ 5 4.07
  • 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 
Cc1ccc(NC(=O)C2=C(c3ccccc3)SCCO2)cc1
InChI 
InChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-18(20)16-17(22-12-11-21-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)
InChIKey 
VWDIGGTUEOTGNB-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)