Ligand profile

ZINC1604722

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P23971 Formula C₁₈H₁₄O₆
Tanimoto 0.87
Mol. weight 326.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1604722
UniProt (similar protein)
P23971
Tanimoto
0.870
Target protein
KP13_04878

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.30 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 4
TPSA 108.74 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₄O₆

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 108.7
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 108.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(=O)O
InChI 
InChI=1S/C18H14O6/c19-15(11-5-1-3-7-13(11)17(21)22)9-10-16(20)12-6-2-4-8-14(12)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey 
GUZPXZLBTCYMGJ-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)