Ligand profile

NY2

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2682 — glutathione transferase fosA

Via homolog PDB 6c3u UniProt A0A0H3GM04 Formula C₉H₅BrN₆O₃
Mol. weight 325.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NY2
PDB
6c3u
UniProt (similar protein)
A0A0H3GM04
Target protein
VK055_2682

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.08 Da
LogP (Crippen) 1.08
H-bond donors 2
H-bond acceptors 6
TPSA 121.98 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₉H₅BrN₆O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 122.0
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.1
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 122.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]
InChI 
InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)
InChIKey 
GPUSMPJXAIFKFV-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00903

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_2682.

PDB 5

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

Ligand PDB entry

ZINC 20

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

Compound Similarity (Tanimoto)