Ligand profile

ZINC28394

Virtual-screening candidate from ZINC.

Bound to: VK055_0361 — putative ferrichrome-binding protein

Via homolog UniProt P40409 Formula C₁₈H₁₅NO
Tanimoto 0.53
Mol. weight 261.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28394
UniProt (similar protein)
P40409
Tanimoto
0.528
Target protein
VK055_0361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.32 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.06
Formula C₁₈H₁₅NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)c1cccc2ccccc12
InChI 
InChI=1S/C18H15NO/c20-18(19-13-14-7-2-1-3-8-14)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H,19,20)
InChIKey 
BLJPNWILUJTDPJ-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)