Ligand profile

ZINC19092635

Virtual-screening candidate from ZINC.

Bound to: VK055_2429 — aspartate 1-decarboxylase

Via homolog UniProt P9WIL3 Formula C₉H₁₀ClN₃O₂
Tanimoto 0.53
Mol. weight 227.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19092635
UniProt (similar protein)
P9WIL3
Tanimoto
0.529
Target protein
VK055_2429

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.65 Da
LogP (Crippen) 0.60
H-bond donors 0
H-bond acceptors 4
TPSA 55.32 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.44
Formula C₉H₁₀ClN₃O₂

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 0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.7
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 55.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cncc(Cl)n1)N1CCOCC1
InChI 
InChI=1S/C9H10ClN3O2/c10-8-6-11-5-7(12-8)9(14)13-1-3-15-4-2-13/h5-6H,1-4H2
InChIKey 
CECQGRYOHPHEPN-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)