Ligand profile

W8Y

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

Bound to: VK055_2094 — htpG

Via homolog PDB 7k9u UniProt J9VVA4 Formula C₂₄H₂₁N₅O₃
Mol. weight 427.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
W8Y
PDB
7k9u
UniProt (similar protein)
J9VVA4
Target protein
VK055_2094

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.46 Da
LogP (Crippen) 3.79
H-bond donors 3
H-bond acceptors 7
TPSA 103.51 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.12
Formula C₂₄H₂₁N₅O₃

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 103.5
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 103.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O
InChI 
InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3
InChIKey 
BMYNNJVPFOZAKG-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
PF13589

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_2094.

PDB 27

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

Ligand PDB entry

ChEMBL 6

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)