Ligand profile

ZINC85223882

Virtual-screening candidate from ZINC.

Bound to: VK055_2602 — ribosomal-protein-alanine acetyltransferase

Via homolog UniProt Q9GZZ1 Formula C₁₁H₂₃N₃O₄
Tanimoto 0.51
Mol. weight 261.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85223882
UniProt (similar protein)
Q9GZZ1
Tanimoto
0.513
Target protein
VK055_2602

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.32 Da
LogP (Crippen) -2.05
H-bond donors 5
H-bond acceptors 5
TPSA 124.68 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.82
Formula C₁₁H₂₃N₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 124.7
  • −1 ≤ LogP ≤ 5 -2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 -2.05
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 124.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCN
InChI 
InChI=1S/C11H23N3O4/c1-11(2,7-15)9(17)10(18)14-5-3-8(16)13-6-4-12/h9,15,17H,3-7,12H2,1-2H3,(H,13,16)(H,14,18)/t9-/m0/s1
InChIKey 
KEMMDXICCGPQBQ-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Query
U44
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)