Ligand profile

CHEMBL1645202

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3432 — H+ antiporter-2 family protein

Via homolog UniProt Q16572 Formula C₂₁H₂₄FNO
pchembl 8.85 ~1.4 nM
Mol. weight 325.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1645202
UniProt (similar protein)
Q16572
pchembl
8.850 (~1.4 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.43 Da
LogP (Crippen) 4.61
H-bond donors 0
H-bond acceptors 2
TPSA 12.47 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.43
Formula C₂₁H₂₄FNO

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 12.5
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.4
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 12.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChI 
InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
InChIKey 
LDFPQKADFLEDQV-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
PF07690

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_3432.

ChEMBL 99

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)