Ligand profile

GXY

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

Bound to: KP13_31766 — cell division protein FtsY

Via homolog PDB 6dlx UniProt P10121 Formula C₈H₁₀BrNO₂
Mol. weight 232.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GXY
PDB
6dlx
UniProt (similar protein)
P10121
Target protein
KP13_31766

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.08 Da
LogP (Crippen) 2.05
H-bond donors 1
H-bond acceptors 3
TPSA 44.48 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.25
Formula C₈H₁₀BrNO₂

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 44.5
  • −1 ≤ LogP ≤ 5 2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.1
  • LogP ≤ 5 2.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 44.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(c(cc1Br)OC)N
InChI 
InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
InChIKey 
YLONQFVJDASUEB-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
PF00448

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31766.

PDB 8

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)