Ligand profile

ZINC2029350

Virtual-screening candidate from ZINC.

Bound to: KP13_05204 — putative oxidoreductase

Via homolog UniProt P9WNY5 Formula C₁₂H₂₂O₄
Tanimoto 0.59
Mol. weight 230.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2029350
UniProt (similar protein)
P9WNY5
Tanimoto
0.591
Target protein
KP13_05204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.30 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.83
Formula C₁₂H₂₂O₄

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 74.6
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](CCCCCC[C@H](C)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H22O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-,10-/m0/s1
InChIKey 
HGPLPTQLYAHGDY-UWVGGRQHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
9ON
Homolog
P9WNY5

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_05204.

PDB 10

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)