Ligand profile

7WI

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

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

Via homolog PDB 4c4y UniProt P34913 Formula C₁₀H₁₃ClN₂O₂
Mol. weight 228.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7WI
PDB
4c4y
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.68 Da
LogP (Crippen) 2.11
H-bond donors 2
H-bond acceptors 2
TPSA 50.36 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.30
Formula C₁₀H₁₃ClN₂O₂

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 50.4
  • −1 ≤ LogP ≤ 5 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.7
  • LogP ≤ 5 2.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNC(=O)Nc1cccc(c1)Cl
InChI 
InChI=1S/C10H13ClN2O2/c1-15-6-5-12-10(14)13-9-4-2-3-8(11)7-9/h2-4,7H,5-6H2,1H3,(H2,12,13,14)
InChIKey 
OCWOGWHGSTYVMJ-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)