Ligand profile

2C6

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 4msg UniProt O95271 Formula C₂₅H₂₅N₅O₃S
Mol. weight 475.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2C6
PDB
4msg
UniProt (similar protein)
O95271
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 475.57 Da
LogP (Crippen) 4.30
H-bond donors 2
H-bond acceptors 7
TPSA 113.77 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₅N₅O₃S

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 113.8
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 475.6
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 113.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4
InChI 
InChI=1S/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)
InChIKey 
IOMJPRIMVDNEHH-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)