Ligand profile

ZINC98181313

Virtual-screening candidate from ZINC.

Bound to: VK055_2429 — aspartate 1-decarboxylase

Via homolog UniProt P9WIL3 Formula C₁₁H₇Cl₂N₃O
Tanimoto 0.52
Mol. weight 268.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC98181313
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 268.10 Da
LogP (Crippen) 3.04
H-bond donors 1
H-bond acceptors 3
TPSA 54.88 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₁H₇Cl₂N₃O

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 54.9
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.1
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(Cl)cc1)c1cncc(Cl)n1
InChI 
InChI=1S/C11H7Cl2N3O/c12-7-1-3-8(4-2-7)15-11(17)9-5-14-6-10(13)16-9/h1-6H,(H,15,17)
InChIKey 
SXCSJZCFAYKSBS-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)