Ligand profile

ZINC28475597

Virtual-screening candidate from ZINC.

Bound to: VK055_4032 — flavodoxin-like fold family protein

Via homolog UniProt P16083 Formula C₁₂H₁₂N₄
Tanimoto 0.73
Mol. weight 212.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28475597
UniProt (similar protein)
P16083
Tanimoto
0.732
Target protein
VK055_4032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.26 Da
LogP (Crippen) 2.19
H-bond donors 1
H-bond acceptors 4
TPSA 56.73 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 16
Fraction sp³ C 0.17
Formula C₁₂H₁₂N₄

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 56.7
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 56.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1cnc2c(N)nc3ccccc3c21
InChI 
InChI=1S/C12H12N4/c1-2-16-7-14-10-11(16)8-5-3-4-6-9(8)15-12(10)13/h3-7H,2H2,1H3,(H2,13,15)
InChIKey 
DCSYFLJHEAMUII-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
6T0
Homolog
P16083

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_4032.

PDB 38

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

Ligand PDB entry

ChEMBL 100

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)