Ligand profile

ZINC757216908

Virtual-screening candidate from ZINC.

Bound to: VK055_2602 — ribosomal-protein-alanine acetyltransferase

Via homolog UniProt Q9GZZ1 Formula C₁₁H₂₀N₂O₂
Tanimoto 0.53
Mol. weight 212.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC757216908
UniProt (similar protein)
Q9GZZ1
Tanimoto
0.531
Target protein
VK055_2602

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.29 Da
LogP (Crippen) 0.44
H-bond donors 3
H-bond acceptors 3
TPSA 61.36 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.91
Formula C₁₁H₂₀N₂O₂

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 61.4
  • −1 ≤ LogP ≤ 5 0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 0.44
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1C[C@@H]([C@H]2CCCNC2)CCN1
InChI 
InChI=1S/C11H20N2O2/c14-11(15)10-6-8(3-5-13-10)9-2-1-4-12-7-9/h8-10,12-13H,1-7H2,(H,14,15)/t8-,9-,10-/m0/s1
InChIKey 
QRVPIVHVBIBYRA-GUBZILKMSA-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)