Ligand profile

ZINC2510855

Virtual-screening candidate from ZINC.

Bound to: VK055_3613 — flavo, HI0933 family protein

Via homolog UniProt B1PUC6 Formula C₁₃H₂₇NO₂
Tanimoto 0.50
Mol. weight 229.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2510855
UniProt (similar protein)
B1PUC6
Tanimoto
0.500
Target protein
VK055_3613

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.36 Da
LogP (Crippen) 3.02
H-bond donors 1
H-bond acceptors 3
TPSA 52.32 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₃H₂₇NO₂

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 52.3
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.4
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CCCCCCCCCCCN
InChI 
InChI=1S/C13H27NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-12,14H2,1H3
InChIKey 
NDBSIOZEOQUDBF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
MEU
Homolog
B1PUC6

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_3613.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 16

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)