Ligand profile

ZINC2243653

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8ZG80 Formula C₂₀H₂₂O₃
Tanimoto 0.75
Mol. weight 310.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2243653
UniProt (similar protein)
Q8ZG80
Tanimoto
0.750
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.39 Da
LogP (Crippen) 4.96
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.30
Formula C₂₀H₂₂O₃

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 54.4
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCC(=O)c1ccc(-c2ccccc2)cc1
InChI 
InChI=1S/C20H22O3/c21-19(10-6-1-2-7-11-20(22)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15H,1-2,6-7,10-11H2,(H,22,23)
InChIKey 
XEAUYOHVVTUVTR-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)