Ligand profile

ZINC52201682

Virtual-screening candidate from ZINC.

Bound to: KP13_04878 — Medium-chain-fatty-acid--CoA ligase

Via homolog UniProt P23971 Formula C₁₂H₁₄O₃
Tanimoto 0.63
Mol. weight 206.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC52201682
UniProt (similar protein)
P23971
Tanimoto
0.633
Target protein
KP13_04878

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.24 Da
LogP (Crippen) 2.30
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.33
Formula C₁₂H₁₄O₃

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 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccccc1C(=O)CCC(=O)O
InChI 
InChI=1S/C12H14O3/c1-2-9-5-3-4-6-10(9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey 
IAZRRWAHLKTDQU-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
OSB
Homolog
P23971

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_04878.

PDB 9

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)