Ligand profile

CHEMBL5192844

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₁₈H₂₂N₈O₄S₂
pchembl 6.38 ~416.9 nM
Mol. weight 478.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5192844
UniProt (similar protein)
Q9NXA8
pchembl
6.380 (~416.9 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.56 Da
LogP (Crippen) 0.96
H-bond donors 2
H-bond acceptors 12
TPSA 145.36 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.44
Formula C₁₈H₂₂N₈O₄S₂

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 145.4
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 478.6
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 145.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O
InChI 
InChI=1S/C18H22N8O4S2/c1-5-23-11-9(13(27)25(7-3)17(23)29)19-15(21-11)31-32-16-20-10-12(22-16)24(6-2)18(30)26(8-4)14(10)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)
InChIKey 
IMFVZYLIKDQVRH-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)