Ligand profile

CHEMBL5182125

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₀H₂₂N₈O₃S
pchembl 9.00 ~1.0 nM
Mol. weight 454.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5182125
UniProt (similar protein)
Q581W1
pchembl
9.000 (~1.0 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.52 Da
LogP (Crippen) 1.30
H-bond donors 2
H-bond acceptors 11
TPSA 163.10 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.35
Formula C₂₀H₂₂N₈O₃S

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 163.1
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 454.5
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 163.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)nc2)CC1
InChI 
InChI=1S/C20H22N8O3S/c1-31-19(30)11-4-6-28(7-5-11)18(29)12-2-3-14(23-8-12)32-10-13-9-24-17-15(25-13)16(21)26-20(22)27-17/h2-3,8-9,11H,4-7,10H2,1H3,(H4,21,22,24,26,27)
InChIKey 
WSVXHZUMXANBHW-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
PF13561

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)