Ligand profile

ZINC10109829

Virtual-screening candidate from ZINC.

Bound to: VK055_0965 — 3-oxoadipate CoA-transferase subunit A

Via homolog UniProt Q1D4I4 Formula C₁₃H₂₃NO₃
Tanimoto 0.50
Mol. weight 241.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC10109829
UniProt (similar protein)
Q1D4I4
Tanimoto
0.500
Target protein
VK055_0965

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.33 Da
LogP (Crippen) 2.04
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.85
Formula C₁₃H₂₃NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 2.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C)C(=O)O
InChI 
InChI=1S/C13H23NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1
InChIKey 
RAQMKACVSPTXNB-AXFHLTTASA-N

Provenance

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

Method
LigQ nearest_k
Query
8EZ
Homolog
Q1D4I4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0965.

PDB 4

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)