Ligand profile

ZINC34484858

Virtual-screening candidate from ZINC.

Bound to: KP13_03868 — 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt Q8ZG80 Formula C₁₃H₁₆O₂
Tanimoto 0.70
Mol. weight 204.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34484858
UniProt (similar protein)
Q8ZG80
Tanimoto
0.704
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.27 Da
LogP (Crippen) 3.02
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.38
Formula C₁₃H₁₆O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.3
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)CCCCC(=O)c1ccccc1
InChI 
InChI=1S/C13H16O2/c1-11(14)7-5-6-10-13(15)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKey 
WMQUXDYWSTWBNC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
5VO
Homolog
Q8ZG80

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_03868.

PDB 13

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)