Ligand profile

6RT

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

Bound to: VK055_2844 — ppa

Via homolog PDB 5kde UniProt P9WI55 Formula C₁₇H₁₆N₆
Mol. weight 304.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6RT
PDB
5kde
UniProt (similar protein)
P9WI55
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.36 Da
LogP (Crippen) 1.97
H-bond donors 0
H-bond acceptors 6
TPSA 49.62 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₁₆N₆

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 49.6
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5
InChI 
InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
InChIKey 
DAZONCQAIYYVKR-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)