Ligand profile

ZINC71250791

Virtual-screening candidate from ZINC.

Bound to: VK055_2429 — aspartate 1-decarboxylase

Via homolog UniProt P9WIL3 Formula C₆H₃BrClNO₂
Tanimoto 0.52
Mol. weight 236.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71250791
UniProt (similar protein)
P9WIL3
Tanimoto
0.517
Target protein
VK055_2429

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.45 Da
LogP (Crippen) 2.20
H-bond donors 1
H-bond acceptors 2
TPSA 50.19 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₆H₃BrClNO₂

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 50.2
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.5
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(Br)cc(Cl)n1
InChI 
InChI=1S/C6H3BrClNO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
InChIKey 
LURFXJAIIJVQFA-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)