Ligand profile

ZINC129838

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1D4I4 Formula C₁₁H₁₉NO₃
Tanimoto 0.50
Mol. weight 213.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC129838
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 213.28 Da
LogP (Crippen) 1.40
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.82
Formula C₁₁H₁₉NO₃

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 1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChI 
InChI=1S/C11H19NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9-/m0/s1
InChIKey 
LKHIMICNMRXHFN-IUCAKERBSA-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)