Ligand profile

ZINC200047

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1D4I4 Formula C₁₄H₂₅NO₃
Tanimoto 0.50
Mol. weight 255.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC200047
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 255.36 Da
LogP (Crippen) 2.52
H-bond donors 1
H-bond acceptors 2
TPSA 57.61 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.86
Formula C₁₄H₂₅NO₃

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 57.6
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.4
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(C)C
InChI 
InChI=1S/C14H25NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)/t11-,12+/m0/s1
InChIKey 
SJAREKSEVBZWPM-NWDGAFQWSA-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)