Ligand profile

ZINC32918592

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₁₅H₁₇NO₄S
Tanimoto 0.65
Mol. weight 307.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32918592
UniProt (similar protein)
P69054
Tanimoto
0.652
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.37 Da
LogP (Crippen) 2.80
H-bond donors 1
H-bond acceptors 5
TPSA 64.63 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.33
Formula C₁₅H₁₇NO₄S

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 64.6
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1
InChI 
InChI=1S/C15H17NO4S/c1-3-19-15(18)11-4-6-12(7-5-11)16-14(17)13-10(2)20-8-9-21-13/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKey 
VEDZQOUITKYLJV-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)