Ligand profile

ZINC35465466

Virtual-screening candidate from ZINC.

Bound to: KP13_05272 — putative isomerase

Via homolog UniProt A0A6L8PH16 Formula C₁₂H₂₀O₅
Tanimoto 0.53
Mol. weight 244.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35465466
UniProt (similar protein)
A0A6L8PH16
Tanimoto
0.529
Target protein
KP13_05272

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.29 Da
LogP (Crippen) 2.24
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.75
Formula C₁₂H₂₀O₅

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 91.7
  • −1 ≤ LogP ≤ 5 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCC(=O)CCC(=O)O
InChI 
InChI=1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)
InChIKey 
HHXMOTDTSDYYEI-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
SIN
Homolog
A0A6L8PH16

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_05272.

PDB 5

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)