Ligand profile

AVJ

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

Bound to: VK055_1245 — putative thiosulfate sulfur transferase

Via homolog PDB 6h9a UniProt B3ECE3 Formula C₉H₁₆N₃O₂⁺
Mol. weight 198.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AVJ
PDB
6h9a
UniProt (similar protein)
B3ECE3
Target protein
VK055_1245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 198.25 Da
LogP (Crippen) 0.11
H-bond donors 2
H-bond acceptors 2
TPSA 65.98 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.56
Formula C₉H₁₆N₃O₂⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.0
  • −1 ≤ LogP ≤ 5 0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 198.2
  • LogP ≤ 5 0.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChI 
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
InChIKey 
GPPYTCRVKHULJH-QMMMGPOBSA-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
PF00581

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_1245.

PDB 6

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

Ligand PDB entry

ChEMBL 8

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)