Ligand profile

ZINC3871797

Virtual-screening candidate from ZINC.

Bound to: VK055_2794 — pepA Transcriptional Repressor, Aminopeptidase A/I

Via homolog UniProt Q8IL11 Formula C₁₂H₁₇NO₃
Tanimoto 1.00
Mol. weight 223.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3871797
UniProt (similar protein)
Q8IL11
Tanimoto
1.000
Target protein
VK055_2794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.27 Da
LogP (Crippen) 1.91
H-bond donors 2
H-bond acceptors 3
TPSA 58.56 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.42
Formula C₁₂H₁₇NO₃

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 58.6
  • −1 ≤ LogP ≤ 5 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.3
  • LogP ≤ 5 1.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCOc1ccc(CC(=O)NO)cc1
InChI 
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
InChIKey 
MXJWRABVEGLYDG-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
A4Z
Homolog
Q8IL11

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_2794.

PDB 10

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)