Binder profile

ZINC401250

Virtual-screening candidate from ZINC.

Bound to: PA4235 — bacterioferritin

Via homolog UniProt Q9HY79 C17H15NO
Tanimoto 0.50
Mol. weight 249.31 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC401250
UniProt (similar protein)
Q9HY79
Tanimoto
0.500
Target protein
PA4235

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.31 Da
LogP (Crippen) 4.16
H-bond donors 2
H-bond acceptors 2
TPSA 32.26 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.06
Formula C17H15NO

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.3
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 32.3
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccccc1CNc1cccc2ccccc12
InChI 
InChI=1S/C17H15NO/c19-17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-11,18-19H,12H2
InChIKey 
XEDQHQRJZJKBAQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
KTM
Homolog
Q9HY79

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA4235.

PDB 11

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)