Ligand profile

97E

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 5nsp UniProt Q9H2K2 Formula C₂₆H₁₅ClN₈O
Mol. weight 490.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
97E
PDB
5nsp
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.91 Da
LogP (Crippen) 4.55
H-bond donors 1
H-bond acceptors 8
TPSA 118.07 Ų
Rotatable bonds 4
Aromatic rings 6 / 6
Heavy atoms 36
Fraction sp³ C 0.00
Formula C₂₆H₁₅ClN₈O

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 118.1
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 490.9
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 118.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
InChI 
InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)
InChIKey 
GQOVEMXVWLBEGU-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
PF00644

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_3566.

PDB 124

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

Ligand PDB entry

ChEMBL 100

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)