Ligand profile

CHEMBL3940879

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula C₁₇H₁₃F₂NO
pchembl 6.77 ~169.8 nM
Mol. weight 285.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3940879
UniProt (similar protein)
Q63008
pchembl
6.770 (~169.8 nM)
Target protein
VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.29 Da
LogP (Crippen) 4.11
H-bond donors 1
H-bond acceptors 1
TPSA 25.02 Ų
Rotatable bonds 1
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.18
Formula C₁₇H₁₃F₂NO

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 25.0
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 25.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1
InChI 
InChI=1S/C17H13F2NO/c18-10-5-6-14(19)13(9-10)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16/h1-6,9,17,20H,7-8H2
InChIKey 
TZQODVMJVVLBGJ-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)