Ligand profile

CHEMBL5182719

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₀H₃₀N₈O₄S₂
pchembl 6.35 ~446.7 nM
Mol. weight 630.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5182719
UniProt (similar protein)
Q9NXA8
pchembl
6.350 (~446.7 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 630.76 Da
LogP (Crippen) 3.41
H-bond donors 2
H-bond acceptors 12
TPSA 145.36 Ų
Rotatable bonds 11
Aromatic rings 6 / 6
Heavy atoms 44
Fraction sp³ C 0.27
Formula C₃₀H₃₀N₈O₄S₂

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 3.41
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 630.8
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 145.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccccc3)c(=O)n4CC)nc21
InChI 
InChI=1S/C30H30N8O4S2/c1-3-35-23-21(25(39)37(29(35)41)17-15-19-11-7-5-8-12-19)31-27(33-23)43-44-28-32-22-24(34-28)36(4-2)30(42)38(26(22)40)18-16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3,(H,31,33)(H,32,34)
InChIKey 
UZQHOVMGMUVGDB-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)