Ligand profile

CHEMBL5192524

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₂H₃₄N₈O₆S₂
pchembl 6.21 ~616.6 nM
Mol. weight 690.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5192524
UniProt (similar protein)
Q9NXA8
pchembl
6.210 (~616.6 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 690.81 Da
LogP (Crippen) 3.43
H-bond donors 2
H-bond acceptors 14
TPSA 163.82 Ų
Rotatable bonds 13
Aromatic rings 6 / 6
Heavy atoms 48
Fraction sp³ C 0.31
Formula C₃₂H₃₄N₈O₆S₂

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 3.43
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 690.8
  • LogP ≤ 5 3.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 163.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=O)n(CCc2ccc(OC)cc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccc(OC)cc3)c(=O)n4CC)nc21
InChI 
InChI=1S/C32H34N8O6S2/c1-5-37-25-23(27(41)39(31(37)43)17-15-19-7-11-21(45-3)12-8-19)33-29(35-25)47-48-30-34-24-26(36-30)38(6-2)32(44)40(28(24)42)18-16-20-9-13-22(46-4)14-10-20/h7-14H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)
InChIKey 
QSPDOXSSJZUJOC-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)