Ligand profile

S0F

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 3wk9 UniProt P34913 Formula C₁₀H₉BrN₂S
Mol. weight 269.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
S0F
PDB
3wk9
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.17 Da
LogP (Crippen) 3.08
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.10
Formula C₁₀H₉BrN₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 38.9
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.2
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1Cc2cnc(s2)N)Br
InChI 
InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
InChIKey 
HGWLTZOMQZIUBW-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
PDB
Binding sites
PF00561

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_0681.

PDB 98

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

Ligand PDB entry

ChEMBL 100

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)