Ligand profile

CXB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0891 — beta-lactamase SHV-24

Via homolog PDB 1nym UniProt P62593 Formula C₇H₁₁BN₄O₄S
Mol. weight 258.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CXB
PDB
1nym
UniProt (similar protein)
P62593
Target protein
VK055_0891

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.07 Da
LogP (Crippen) -1.80
H-bond donors 4
H-bond acceptors 8
TPSA 130.06 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.29
Formula C₇H₁₁BN₄O₄S

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 130.1
  • −1 ≤ LogP ≤ 5 -1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.1
  • LogP ≤ 5 -1.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O
InChI 
InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
InChIKey 
FMYGJTQJYFMFCR-XGICHPGQSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00144' '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 43

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

Ligand PDB entry

ChEMBL 100

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)