Ligand profile

CHEMBL1644700

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula ClNaO₄
pchembl 7.00 ~100.0 nM
Mol. weight 122.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1644700
UniProt (similar protein)
Q63008
pchembl
7.000 (~100.0 nM)
Target protein
VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 122.44 Da
LogP (Crippen) -7.75
H-bond donors 0
H-bond acceptors 4
TPSA 92.24 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 0.00
Formula ClNaO₄

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 92.2
  • −1 ≤ LogP ≤ 5 -7.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 122.4
  • LogP ≤ 5 -7.75
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[Na+].[O-][Cl+3]([O-])([O-])[O-]
InChI 
InChI=1S/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1
InChIKey 
BAZAXWOYCMUHIX-UHFFFAOYSA-M

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)