Ligand profile

ZINC442054

Virtual-screening candidate from ZINC.

Bound to: VK055_3288 — alpha/beta hydrolase fold-3 domain protein

Via homolog UniProt L7PYQ2 Formula C₁₁H₁₃ClN₂O₂
Tanimoto 0.54
Mol. weight 240.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC442054
UniProt (similar protein)
L7PYQ2
Tanimoto
0.543
Target protein
VK055_3288

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.69 Da
LogP (Crippen) 1.61
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.27
Formula C₁₁H₁₃ClN₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.7
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NC(NC(C)=O)c1ccccc1Cl
InChI 
InChI=1S/C11H13ClN2O2/c1-7(15)13-11(14-8(2)16)9-5-3-4-6-10(9)12/h3-6,11H,1-2H3,(H,13,15)(H,14,16)
InChIKey 
QIQNDEIPTAAPBR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
S2T
Homolog
L7PYQ2

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_3288.

PDB 3

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)