Ligand profile

ZINC104125601

Virtual-screening candidate from ZINC.

Bound to: KP13_31484 — 3-oxoacyl-[acyl-carrier-protein] synthase 2

Via homolog UniProt G3XDA2 Formula C₁₅H₁₃NO₄
Tanimoto 0.72
Mol. weight 271.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104125601
UniProt (similar protein)
G3XDA2
Tanimoto
0.722
Target protein
KP13_31484

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.27 Da
LogP (Crippen) 2.43
H-bond donors 2
H-bond acceptors 4
TPSA 75.63 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₅H₁₃NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cccc(NC(=O)c2ccccc2)c1O
InChI 
InChI=1S/C15H13NO4/c1-20-15(19)11-8-5-9-12(13(11)17)16-14(18)10-6-3-2-4-7-10/h2-9,17H,1H3,(H,16,18)
InChIKey 
QVEJBHQADUUANX-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
1LR
Homolog
G3XDA2

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_31484.

PDB 13

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

Ligand PDB entry

ChEMBL 15

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)