Binder profile

ZINC169818652

Virtual-screening candidate from ZINC.

Bound to: PA2334 — transcriptional regulator

Via homolog UniProt O68014 C25H20O2Si

Tanimoto 0.59

Mol. weight 380.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC169818652
UniProt (similar protein): O68014
Tanimoto: 0.591
Target protein: PA2334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.52 Da

LogP (Crippen) 2.76

H-bond donors 1

H-bond acceptors 1

TPSA 37.30 Å²

Rotatable bonds 5

Aromatic rings 4 / 4

Heavy atoms 28

Fraction sp³ C 0.00

Formula C25H20O2Si

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 380.5
LogP ≤ 5 2.76
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 1

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 37.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

InChI

InChI=1S/C25H20O2Si/c26-25(27)20-16-18-24(19-17-20)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H,(H,26,27)

InChIKey

LJQYSJNYSWZJQV-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: BEZ
Homolog: O68014

External resources

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

ZINC ZINC15 ZINC169818652 →
ZINC ZINC20 ZINC169818652 →
UniProt UniProt O68014 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC169818652”) →

Other binders for this protein

Quick navigation to other ligands bound to PA2334.

PDB 8

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)