Ligand profile

2F6

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1025 — putative O-METHYLTRANSFERASE

Via homolog PDB 4p58 UniProt O88587 Formula C₈H₁₀N₄
Mol. weight 162.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2F6
PDB
4p58
UniProt (similar protein)
O88587
Target protein
VK055_1025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 162.20 Da
LogP (Crippen) 1.12
H-bond donors 1
H-bond acceptors 3
TPSA 46.50 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.25
Formula C₈H₁₀N₄

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 46.5
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 162.2
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(cn(n1)C)c2cc[nH]n2
InChI 
InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
InChIKey 
LNJKDWJFZASOPC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01596

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_1025.

PDB 10

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)