Ligand profile

ZINC16928030

Virtual-screening candidate from ZINC.

Bound to: VK055_0599 — arylamine N-acetyltransferase

Via homolog UniProt B2HIZ6 Formula C₁₆H₁₂N₆
Tanimoto 0.71
Mol. weight 288.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16928030
UniProt (similar protein)
B2HIZ6
Tanimoto
0.714
Target protein
VK055_0599

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.31 Da
LogP (Crippen) 3.01
H-bond donors 2
H-bond acceptors 6
TPSA 75.62 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₆H₁₂N₆

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 75.6
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(NNc3nncc4ccccc34)nncc2c1
InChI 
InChI=1S/C16H12N6/c1-3-7-13-11(5-1)9-17-19-15(13)21-22-16-14-8-4-2-6-12(14)10-18-20-16/h1-10H,(H,19,21)(H,20,22)
InChIKey 
ITXSXNARZIEBGB-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
HLZ
Homolog
B2HIZ6

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_0599.

PDB 5

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

Ligand PDB entry

ChEMBL 7

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)