Ligand profile

ZINC32015198

Virtual-screening candidate from ZINC.

Bound to: VK055_2844 — ppa

Via homolog UniProt Q3JUV5 Formula C₁₃H₁₄N₄
Tanimoto 0.70
Mol. weight 226.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32015198
UniProt (similar protein)
Q3JUV5
Tanimoto
0.703
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.28 Da
LogP (Crippen) 2.45
H-bond donors 1
H-bond acceptors 4
TPSA 67.63 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.23
Formula C₁₃H₁₄N₄

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 67.6
  • −1 ≤ LogP ≤ 5 2.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 2.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 67.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(-n2ncc(C#N)c2N)cc1
InChI 
InChI=1S/C13H14N4/c1-9(2)10-3-5-12(6-4-10)17-13(15)11(7-14)8-16-17/h3-6,8-9H,15H2,1-2H3
InChIKey 
QVGYSLPAHYVSFV-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
928
Homolog
Q3JUV5

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_2844.

PDB 8

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)