Ligand profile

ZINC2873753

Virtual-screening candidate from ZINC.

Bound to: VK055_4526 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog UniProt A0A0H2Z7A6 Formula C₁₂H₁₅N₃O
Tanimoto 0.61
Mol. weight 217.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2873753
UniProt (similar protein)
A0A0H2Z7A6
Tanimoto
0.609
Target protein
VK055_4526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.27 Da
LogP (Crippen) 1.45
H-bond donors 1
H-bond acceptors 4
TPSA 60.91 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.33
Formula C₁₂H₁₅N₃O

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 60.9
  • −1 ≤ LogP ≤ 5 1.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.3
  • LogP ≤ 5 1.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCc1nc2ccccc2c(=O)n1N
InChI 
InChI=1S/C12H15N3O/c1-2-3-8-11-14-10-7-5-4-6-9(10)12(16)15(11)13/h4-7H,2-3,8,13H2,1H3
InChIKey 
NSRXZRUNYJXNQS-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
QZN
Homolog
A0A0H2Z7A6

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_4526.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)