Ligand profile

2GU

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 4n3r UniProt O95271 Formula C₂₆H₂₂FN₅O₂
Mol. weight 455.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2GU
PDB
4n3r
UniProt (similar protein)
O95271
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.49 Da
LogP (Crippen) 4.89
H-bond donors 3
H-bond acceptors 5
TPSA 110.00 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.15
Formula C₂₆H₂₂FN₅O₂

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 110.0
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 110.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
InChI 
InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
InChIKey 
CPSBEKUNRLHZKJ-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)