Ligand profile

VS8

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

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 4cmc UniProt O76290 Formula C₂₄H₂₅N₅
Mol. weight 383.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VS8
PDB
4cmc
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.50 Da
LogP (Crippen) 5.62
H-bond donors 3
H-bond acceptors 4
TPSA 79.62 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 29
Fraction sp³ C 0.25
Formula C₂₄H₂₅N₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 79.6
  • −1 ≤ LogP ≤ 5 5.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 383.5
  • LogP ≤ 5 5.62
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 79.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N
InChI 
InChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
InChIKey 
FPNOXHURARDDEA-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
PF13561

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_0984.

PDB 92

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

Ligand PDB entry

ChEMBL 35

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)