Ligand profile

CHEMBL3960716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula C₁₃H₁₁BF₃KO
pchembl 6.40 ~398.1 nM
Mol. weight 290.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3960716
UniProt (similar protein)
Q63008
pchembl
6.400 (~398.1 nM)
Target protein
VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.13 Da
LogP (Crippen) 0.32
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.08
Formula C₁₃H₁₁BF₃KO

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 9.2
  • −1 ≤ LogP ≤ 5 0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.1
  • LogP ≤ 5 0.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
F[B-](F)(F)c1ccc(OCc2ccccc2)cc1.[K+]
InChI 
InChI=1S/C13H11BF3O.K/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11;/h1-9H,10H2;/q-1;+1
InChIKey 
PMDBNNXIBAIJMQ-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
ChEMBL
Binding sites
PF00474

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_2992.

ChEMBL 64

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)