Ligand profile

ZINC151256

Virtual-screening candidate from ZINC.

Bound to: VK055_1328 — cupin superfamily protein

Via homolog UniProt Q9H6W3 Formula C₆H₄BrNO₂
Tanimoto 0.61
Mol. weight 202.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC151256
UniProt (similar protein)
Q9H6W3
Tanimoto
0.607
Target protein
VK055_1328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.01 Da
LogP (Crippen) 1.54
H-bond donors 1
H-bond acceptors 2
TPSA 50.19 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₄BrNO₂

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 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.0
  • LogP ≤ 5 1.54
  • 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)ccn1
InChI 
InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey 
RPHHYRNGCJYQSP-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
PD2
Homolog
Q9H6W3

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_1328.

PDB 5

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)