Ligand profile

ZINC247385498

Virtual-screening candidate from ZINC.

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog UniProt A0A0H3K9U6 Formula C₁₇H₃₂N₂O₆
Tanimoto 0.53
Mol. weight 360.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC247385498
UniProt (similar protein)
A0A0H3K9U6
Tanimoto
0.535
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.45 Da
LogP (Crippen) 0.56
H-bond donors 5
H-bond acceptors 5
TPSA 135.96 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.82
Formula C₁₇H₃₂N₂O₆

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 0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 0.56
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 136.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCCCO)NCCC[C@@H](NC(=O)CCCCCO)C(=O)O
InChI 
InChI=1S/C17H32N2O6/c20-12-5-1-3-9-15(22)18-11-7-8-14(17(24)25)19-16(23)10-4-2-6-13-21/h14,20-21H,1-13H2,(H,18,22)(H,19,23)(H,24,25)/t14-/m1/s1
InChIKey 
KCOVSUWXBALFEH-CQSZACIVSA-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)