Ligand profile

ZINC225460408

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1D4I4 Formula C₁₁H₁₆O₄
Tanimoto 0.54
Mol. weight 212.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC225460408
UniProt (similar protein)
Q1D4I4
Tanimoto
0.536
Target protein
VK055_0965

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.25 Da
LogP (Crippen) 2.07
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₆O₄

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 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\C(=O)O)C/C(C)=C/[C@H](C)C(=O)O
InChI 
InChI=1S/C11H16O4/c1-7(5-9(3)11(14)15)4-8(2)6-10(12)13/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/b7-5+,8-6+/t9-/m0/s1
InChIKey 
WLVNOJMYBIEIPJ-HMNNVMPBSA-N

Provenance

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

Method
LigQ nearest_k
Query
8EW
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)