Ligand profile

ZINC999458

Virtual-screening candidate from ZINC.

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog UniProt P40409 Formula C₂₆H₂₈N₂O₄
Tanimoto 0.51
Mol. weight 432.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC999458
UniProt (similar protein)
P40409
Tanimoto
0.512
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.52 Da
LogP (Crippen) 4.34
H-bond donors 2
H-bond acceptors 4
TPSA 76.66 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.23
Formula C₂₆H₂₈N₂O₄

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 76.7
  • −1 ≤ LogP ≤ 5 4.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.5
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2OCC)c1
InChI 
InChI=1S/C26H28N2O4/c1-3-31-23-14-7-5-12-21(23)25(29)27-17-19-10-9-11-20(16-19)18-28-26(30)22-13-6-8-15-24(22)32-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,27,29)(H,28,30)
InChIKey 
VSXXAQJRRBCWGP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
ECA
Homolog
P40409

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)