Ligand profile

6RU

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

Bound to: VK055_2844 — ppa

Via homolog PDB 5kdf UniProt P9WI55 Formula C₁₇H₂₀N₆
Mol. weight 308.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6RU
PDB
5kdf
UniProt (similar protein)
P9WI55
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.39 Da
LogP (Crippen) 2.46
H-bond donors 0
H-bond acceptors 6
TPSA 50.08 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₂₀N₆

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 50.1
  • −1 ≤ LogP ≤ 5 2.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.4
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 50.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1nc(nc(n1)N(C)C)c2cccn2c3ccccc3
InChI 
InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3
InChIKey 
YGYIXUFMSVWSAM-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
PF00719

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 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)