Ligand profile

CHEMBL1161634

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula HClO₄
pchembl 6.85 ~141.3 nM
Mol. weight 100.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1161634
UniProt (similar protein)
Q63008
pchembl
6.850 (~141.3 nM)
Target protein
VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 100.46 Da
LogP (Crippen) -4.12
H-bond donors 1
H-bond acceptors 4
TPSA 89.41 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula HClO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 89.4
  • −1 ≤ LogP ≤ 5 -4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 100.5
  • LogP ≤ 5 -4.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 89.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][Cl+3]([O-])([O-])O
InChI 
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)
InChIKey 
VLTRZXGMWDSKGL-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)