Ligand profile

ZINC247423699

Virtual-screening candidate from ZINC.

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog UniProt A0A0H3K9U6 Formula C₉H₁₆N₂O₆
Tanimoto 0.56
Mol. weight 248.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC247423699
UniProt (similar protein)
A0A0H3K9U6
Tanimoto
0.564
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.24 Da
LogP (Crippen) -2.56
H-bond donors 5
H-bond acceptors 5
TPSA 135.96 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.67
Formula C₉H₁₆N₂O₆

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 136.0
  • −1 ≤ LogP ≤ 5 -2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.2
  • LogP ≤ 5 -2.56
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 136.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CO)NCCC[C@@H](NC(=O)CO)C(=O)O
InChI 
InChI=1S/C9H16N2O6/c12-4-7(14)10-3-1-2-6(9(16)17)11-8(15)5-13/h6,12-13H,1-5H2,(H,10,14)(H,11,15)(H,16,17)/t6-/m1/s1
InChIKey 
RZFLBHWICXVJCK-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
SF8
Homolog
A0A0H3K9U6

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_0361.

PDB 4

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)