Ligand profile

ZINC263615759

Virtual-screening candidate from ZINC.

Bound to: VK055_4546 — 2OG-Fe(II) oxygenase superfamily protein

Via homolog UniProt Q6EZB3 Formula C₁₈H₂₅NO₂
Tanimoto 0.81
Mol. weight 287.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC263615759
UniProt (similar protein)
Q6EZB3
Tanimoto
0.810
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.40 Da
LogP (Crippen) 3.35
H-bond donors 0
H-bond acceptors 3
TPSA 29.54 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.61
Formula C₁₈H₂₅NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.4
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1
InChI 
InChI=1S/C18H25NO2/c1-3-17(13-7-5-4-6-8-13)18(20)21-16-11-14-9-10-15(12-16)19(14)2/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16+,17-/m0/s1
InChIKey 
FCLAAKQIHWIKQY-HZMVEIRTSA-N

Provenance

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

Method
LigQ nearest_k
Query
HYO
Homolog
Q6EZB3

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_4546.

PDB 32

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)