Ligand profile

ZINC4614607

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1D4I4 Formula C₁₅H₂₅NO₃
Tanimoto 0.55
Mol. weight 267.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4614607
UniProt (similar protein)
Q1D4I4
Tanimoto
0.552
Target protein
VK055_0965

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.37 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.87
Formula C₁₅H₂₅NO₃

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 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.4
  • LogP ≤ 5 2.57
  • 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 
C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI 
InChI=1S/C15H25NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h10-13H,2-9H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12-,13+/m0/s1
InChIKey 
UHGDQZODMMRLAZ-QNWHQSFQSA-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)