Ligand profile

BOA

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

Bound to: VK055_3518 — gpsA

Via homolog PDB 1m67 UniProt P90551 Formula C₅H₃BrN₄O
Mol. weight 215.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BOA
PDB
1m67
UniProt (similar protein)
P90551
Target protein
VK055_3518

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.01 Da
LogP (Crippen) 0.82
H-bond donors 2
H-bond acceptors 4
TPSA 74.69 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₅H₃BrN₄O

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 74.7
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.0
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1[nH]c2c(n1)nc(nc2O)Br
InChI 
InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKey 
ONXCBJOMYNPZNI-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01210

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_3518.

PDB 11

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)