Ligand profile

ZINC4521911

Virtual-screening candidate from ZINC.

Bound to: KP13_03835 — Protein aegA

Via homolog UniProt P0AAJ3 Formula C₁₈H₃₂O₆
Tanimoto 0.59
Mol. weight 344.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4521911
UniProt (similar protein)
P0AAJ3
Tanimoto
0.585
Target protein
KP13_03835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da
LogP (Crippen) 3.56
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.83
Formula C₁₈H₃₂O₆

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 78.9
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC(=O)OCC(COC(=O)CCCC)OC(=O)CCCC
InChI 
InChI=1S/C18H32O6/c1-4-7-10-16(19)22-13-15(24-18(21)12-9-6-3)14-23-17(20)11-8-5-2/h15H,4-14H2,1-3H3
InChIKey 
PZJLFHDNXGAZHU-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
CDL
Homolog
P0AAJ3

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_03835.

PDB 8

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)