Ligand profile

BGQ

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

Bound to: KP13_00647 — sn-glycerol-3-phosphate-binding periplasmic protein ugpB

Via homolog PDB 7c63 UniProt Q53W80 Formula C₄H₉O₃
Mol. weight 105.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BGQ
PDB
7c63
UniProt (similar protein)
Q53W80
Target protein
KP13_00647

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 105.11 Da
LogP (Crippen) -0.84
H-bond donors 2
H-bond acceptors 2
TPSA 60.36 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 1.00
Formula C₄H₉O₃

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 60.4
  • −1 ≤ LogP ≤ 5 -0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 105.1
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CO)[C@H](C[O])O
InChI 
InChI=1S/C4H9O3/c5-2-1-4(7)3-6/h4-5,7H,1-3H2/t4-/m1/s1
InChIKey 
QCTRQJHSQAGDDT-SCSAIBSYSA-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
PF13416

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_00647.

PDB 9

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)