Ligand profile

ZINC52508253

Virtual-screening candidate from ZINC.

Bound to: VK055_2429 — aspartate 1-decarboxylase

Via homolog UniProt P9WIL3 Formula C₇H₈ClN₃O₂
Tanimoto 0.52
Mol. weight 201.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC52508253
UniProt (similar protein)
P9WIL3
Tanimoto
0.515
Target protein
VK055_2429

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.61 Da
LogP (Crippen) 0.76
H-bond donors 0
H-bond acceptors 4
TPSA 55.32 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.29
Formula C₇H₈ClN₃O₂

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 55.3
  • −1 ≤ LogP ≤ 5 0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.6
  • LogP ≤ 5 0.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 55.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CON(C)C(=O)c1cncc(Cl)n1
InChI 
InChI=1S/C7H8ClN3O2/c1-11(13-2)7(12)5-3-9-4-6(8)10-5/h3-4H,1-2H3
InChIKey 
HTOWCNMMJZZNJA-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
NMJ
Homolog
P9WIL3

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_2429.

PDB 10

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)