Ligand profile

CHEMBL5195052

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₂₆H₃₄N₈O₆S₂
pchembl 6.30 ~501.2 nM
Mol. weight 618.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5195052
UniProt (similar protein)
Q9NXA8
pchembl
6.300 (~501.2 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 618.74 Da
LogP (Crippen) 1.78
H-bond donors 2
H-bond acceptors 14
TPSA 163.82 Ų
Rotatable bonds 9
Aromatic rings 4 / 6
Heavy atoms 42
Fraction sp³ C 0.62
Formula C₂₆H₃₄N₈O₆S₂

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 163.8
  • −1 ≤ LogP ≤ 5 1.78
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 618.7
  • LogP ≤ 5 1.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 163.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=O)n(CC2CCOCC2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC3CCOCC3)c(=O)n4CC)nc21
InChI 
InChI=1S/C26H34N8O6S2/c1-3-31-19-17(21(35)33(25(31)37)13-15-5-9-39-10-6-15)27-23(29-19)41-42-24-28-18-20(30-24)32(4-2)26(38)34(22(18)36)14-16-7-11-40-12-8-16/h15-16H,3-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKey 
GEYPZCRKECPUOD-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
ChEMBL
Binding sites
PF02146

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 84

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)