Binder profile

ZINC90741446

Virtual-screening candidate from ZINC.

Bound to: PA2123 — transcriptional regulator

Via homolog UniProt A9CJQ0 C16H34O8S
Tanimoto 0.69
Mol. weight 386.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90741446
UniProt (similar protein)
A9CJQ0
Tanimoto
0.688
Target protein
PA2123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.51 Da
LogP (Crippen) 0.02
H-bond donors 2
H-bond acceptors 9
TPSA 84.84 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 1.00
Formula C16H34O8S

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 386.5
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 84.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C16H34O8S/c17-1-2-18-3-4-19-5-6-20-7-8-21-9-10-22-11-12-23-13-14-24-15-16-25/h17,25H,1-16H2
InChIKey 
FGOUEOBRQFJQKC-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
P33
Homolog
A9CJQ0

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2123.

PDB 5

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)