Ligand profile

Q3J

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

Bound to: VK055_2710 — blc outer membrane lipoprotein

Via homolog PDB 6ubo UniProt P0A901 Formula C₁₆H₂₀BF₂N₃O
Mol. weight 319.16 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
Q3J
PDB
6ubo
UniProt (similar protein)
P0A901
Target protein
VK055_2710

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.16 Da
LogP (Crippen) 1.88
H-bond donors 0
H-bond acceptors 2
TPSA 26.56 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.38
Formula C₁₆H₂₀BF₂N₃O

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 26.6
  • −1 ≤ LogP ≤ 5 1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.2
  • LogP ≤ 5 1.88
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 26.6
PAINS Alert

Matches PAINS filter: anil_di_alk_B(251). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F
InChI 
InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3
InChIKey 
OOEJBECJAKZKRT-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
PF08212

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_2710.

PDB 4

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)