Ligand profile

07L

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01032 — 3-oxoacyl-[acyl-carrier-protein] synthase 1

Via homolog PDB 3u0f UniProt Q2YQQ9 Formula C₉H₆O₃
Mol. weight 162.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
07L
PDB
3u0f
UniProt (similar protein)
Q2YQQ9
Target protein
KP13_01032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 162.14 Da
LogP (Crippen) 1.50
H-bond donors 1
H-bond acceptors 3
TPSA 50.44 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₉H₆O₃

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 50.4
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 162.1
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(cc1O)OC(=O)C=C2
InChI 
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChIKey 
ORHBXUUXSCNDEV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00109' 'PF02801

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_01032.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)