Ligand profile

S0A

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

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

Via homolog PDB 3wk4 UniProt P34913 Formula C₁₂H₁₆N₂O
Mol. weight 204.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
S0A
PDB
3wk4
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.27 Da
LogP (Crippen) 2.61
H-bond donors 2
H-bond acceptors 1
TPSA 41.13 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.42
Formula C₁₂H₁₆N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.3
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C1CC1)NC(=O)Nc2ccccc2
InChI 
InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1
InChIKey 
VBBOGUVAPQGDSX-SECBINFHSA-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)