Ligand profile

ZINC225049737

Virtual-screening candidate from ZINC.

Bound to: VK055_0172 — putative N-acetyltransferase

Via homolog UniProt P48026 Formula C₁₂H₂₉N₅
Tanimoto 0.50
Mol. weight 243.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC225049737
UniProt (similar protein)
P48026
Tanimoto
0.500
Target protein
VK055_0172

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.40 Da
LogP (Crippen) -1.11
H-bond donors 3
H-bond acceptors 5
TPSA 70.55 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₂H₂₉N₅

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 70.5
  • −1 ≤ LogP ≤ 5 -1.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.4
  • LogP ≤ 5 -1.11
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 70.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCNCCN1CCN(CCCN)CC1
InChI 
InChI=1S/C12H29N5/c13-3-1-5-15-6-8-17-11-9-16(10-12-17)7-2-4-14/h15H,1-14H2
InChIKey 
ZXLOSCMUOJVLDX-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
SPM
Homolog
P48026

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_0172.

PDB 2

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

Ligand PDB entry

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 33

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

Compound Similarity (Tanimoto)