Ligand profile

ZINC3810809

Virtual-screening candidate from ZINC.

Bound to: VK055_0172 — putative N-acetyltransferase

Via homolog UniProt P21673 Formula C₂₀H₄₇N₅
Tanimoto 0.71
Mol. weight 357.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3810809
UniProt (similar protein)
P21673
Tanimoto
0.706
Target protein
VK055_0172

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.63 Da
LogP (Crippen) 2.10
H-bond donors 5
H-bond acceptors 5
TPSA 60.15 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 1.00
Formula C₂₀H₄₇N₅

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 60.1
  • −1 ≤ LogP ≤ 5 2.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.6
  • LogP ≤ 5 2.10
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 60.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNCCCCNCCCCNCCCCNCCCCNCC
InChI 
InChI=1S/C20H47N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h21-25H,3-20H2,1-2H3
InChIKey 
NPPQUDMGFNXAFH-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
B33
Homolog
P21673

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)