Ligand profile

ZINC95350477

Virtual-screening candidate from ZINC.

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog UniProt P40409 Formula C₁₉H₂₃NO₄
Tanimoto 0.51
Mol. weight 329.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95350477
UniProt (similar protein)
P40409
Tanimoto
0.511
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.40 Da
LogP (Crippen) 3.34
H-bond donors 3
H-bond acceptors 4
TPSA 78.79 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.32
Formula C₁₉H₂₃NO₄

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 78.8
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 78.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OCc1cccc(CNC(=O)c2ccc(O)cc2O)c1
InChI 
InChI=1S/C19H23NO4/c1-19(2,3)24-12-14-6-4-5-13(9-14)11-20-18(23)16-8-7-15(21)10-17(16)22/h4-10,21-22H,11-12H2,1-3H3,(H,20,23)
InChIKey 
KGACWSRCRBCRGS-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)