Ligand profile

ZINC74148213

Virtual-screening candidate from ZINC.

Bound to: VK055_2602 — ribosomal-protein-alanine acetyltransferase

Via homolog UniProt Q9GZZ1 Formula C₁₂H₂₁NO₂
Tanimoto 0.50
Mol. weight 211.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC74148213
UniProt (similar protein)
Q9GZZ1
Tanimoto
0.500
Target protein
VK055_2602

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.30 Da
LogP (Crippen) 2.02
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₁NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1C[C@@H](C2CCCCC2)CCN1
InChI 
InChI=1S/C12H21NO2/c14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9/h9-11,13H,1-8H2,(H,14,15)/t10-,11+/m0/s1
InChIKey 
HRHIKSLSMMWSSH-WDEREUQCSA-N

Provenance

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

Method
LigQ nearest_k
Query
PRO
Homolog
Q9GZZ1

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_2602.

PDB 6

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

Ligand PDB entry

ChEMBL 10

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)