Ligand profile

ZINC514278434

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1D4I4 Formula C₁₇H₃₃NO₂
Tanimoto 0.52
Mol. weight 283.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC514278434
UniProt (similar protein)
Q1D4I4
Tanimoto
0.520
Target protein
VK055_0965

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.46 Da
LogP (Crippen) 4.49
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.94
Formula C₁₇H₃₃NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.5
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H]1CCCCCCCCCCCCCC[C@H]1C(=O)O
InChI 
InChI=1S/C17H33NO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(16)17(19)20/h15-16H,1-14,18H2,(H,19,20)/t15-,16-/m1/s1
InChIKey 
OUIPGRGWLSOQIN-HZPDHXFCSA-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)