Ligand profile

ZINC77311440

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P23971 Formula C₁₁H₁₀O₆
Tanimoto 0.56
Mol. weight 238.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77311440
UniProt (similar protein)
P23971
Tanimoto
0.562
Target protein
KP13_04878

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.20 Da
LogP (Crippen) 1.02
H-bond donors 2
H-bond acceptors 4
TPSA 100.90 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.18
Formula C₁₁H₁₀O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 100.9
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOC(=O)c1ccccc1C(=O)O
InChI 
InChI=1S/C11H10O6/c12-9(13)5-6-17-11(16)8-4-2-1-3-7(8)10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey 
OSXPVFSMSBQPBU-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)