Ligand profile

ET5

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

Bound to: VK055_1865 — penicillin-binding protein 2

Via homolog PDB 6g9s UniProt P0AD65 Formula C₁₀H₁₄N₄O₇S
Mol. weight 334.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ET5
PDB
6g9s
UniProt (similar protein)
P0AD65
Target protein
VK055_1865

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.31 Da
LogP (Crippen) -0.93
H-bond donors 4
H-bond acceptors 8
TPSA 168.22 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.40
Formula C₁₀H₁₄N₄O₇S

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 168.2
  • −1 ≤ LogP ≤ 5 -0.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.3
  • LogP ≤ 5 -0.93
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 168.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)O)CN
InChI 
InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1
InChIKey 
ABKLGTMGWHFUKR-XPUUQOCRSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00905

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_1865.

PDB 24

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

Ligand PDB entry

ChEMBL 4

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)