Ligand profile

ZINC103575717

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q6EZB3 Formula C₁₉H₂₇NO₃
Tanimoto 0.80
Mol. weight 317.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103575717
UniProt (similar protein)
Q6EZB3
Tanimoto
0.795
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.43 Da
LogP (Crippen) 2.71
H-bond donors 1
H-bond acceptors 4
TPSA 49.77 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.63
Formula C₁₉H₂₇NO₃

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 49.8
  • −1 ≤ LogP ≤ 5 2.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.4
  • LogP ≤ 5 2.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 49.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2
InChI 
InChI=1S/C19H27NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,13,15-18,21H,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1
InChIKey 
VORSMCHHJRVORT-MLHJIOFPSA-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)