Ligand profile

CHEMBL5201717

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₂₂H₃₀N₈O₄S₂
pchembl 6.41 ~389.0 nM
Mol. weight 534.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5201717
UniProt (similar protein)
Q9NXA8
pchembl
6.410 (~389.0 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 534.67 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 12
TPSA 145.36 Ų
Rotatable bonds 11
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.55
Formula C₂₂H₃₀N₈O₄S₂

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 2.53
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 534.7
  • LogP ≤ 5 2.53
  • 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 
CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChI 
InChI=1S/C22H30N8O4S2/c1-5-9-27-15-13(17(31)29(11-7-3)21(27)33)23-19(25-15)35-36-20-24-14-16(26-20)28(10-6-2)22(34)30(12-8-4)18(14)32/h5-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKey 
DGTXIKMZQXJEGK-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)