Ligand profile

CHEMBL1573007

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0891 — beta-lactamase SHV-24

Via homolog UniProt Q932Y6 Formula C₁₂H₁₀AsNO₅
pchembl 6.61 ~245.5 nM
Mol. weight 323.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1573007
UniProt (similar protein)
Q932Y6
pchembl
6.610 (~245.5 nM)
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.14 Da
LogP (Crippen) 0.82
H-bond donors 2
H-bond acceptors 3
TPSA 100.67 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₂H₁₀AsNO₅

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 100.7
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.1
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 100.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1
InChI 
InChI=1S/C12H10AsNO5/c15-13(16,17)12-8-10(14(18)19)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)
InChIKey 
CCGNSPSMYWVAMG-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
Activity
active
Binding sites
PF13354

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_0891.

PDB 44

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)