Ligand profile

CHEMBL1789400

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula BF₄⁻

pchembl 6.12 ~758.6 nM

Mol. weight 86.80 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1789400
UniProt (similar protein): Q63008
pchembl: 6.120 (~758.6 nM)
Target protein: VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 86.80 Da

LogP (Crippen) 1.30

H-bond donors 0

H-bond acceptors 0

TPSA 0.00 Å²

Rotatable bonds 0

Aromatic rings 0 / 0

Heavy atoms 5

Fraction sp³ C 0.00

Formula BF₄⁻

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 0.0
−1 ≤ LogP ≤ 5 1.30

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 86.8
LogP ≤ 5 1.30
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 0

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 0.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

F[B-](F)(F)F

InChI

InChI=1S/BF4/c2-1(3,4)5/q-1

InChIKey

ODGCEQLVLXJUCC-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.

ChEMBL ChEMBL compound CHEMBL1789400 →
UniProt UniProt Q63008 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1789400”) →

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)