Ligand profile

AI8

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

Bound to: VK055_1655 — penicillin-binding protein 6

Via homolog PDB 5tw4 UniProt A0A0H2WY27 Formula C₂₂H₂₃N₈O₅S₄⁺
Mol. weight 607.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AI8
PDB
5tw4
UniProt (similar protein)
A0A0H2WY27
Target protein
VK055_1655

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 607.75 Da
LogP (Crippen) 1.24
H-bond donors 4
H-bond acceptors 14
TPSA 185.66 Ų
Rotatable bonds 11
Aromatic rings 3 / 4
Heavy atoms 39
Fraction sp³ C 0.27
Formula C₂₂H₂₃N₈O₅S₄⁺

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 185.7
  • −1 ≤ LogP ≤ 5 1.24
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 607.7
  • LogP ≤ 5 1.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 185.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
InChI 
InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/p+1/t12-,19-/m1/s1
InChIKey 
QFDBBFVVRSTDES-CWTRNNRKSA-O

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' 'PF00768' 'PF09211

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_1655.

PDB 13

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

Ligand PDB entry

ChEMBL 1

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)