Binder profile

ZINC5997861

Virtual-screening candidate from ZINC.

Bound to: PA5189 — transcriptional regulator

Via homolog UniProt Q7WT50 C18H38O9
Tanimoto 0.69
Mol. weight 398.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5997861
UniProt (similar protein)
Q7WT50
Tanimoto
0.688
Target protein
PA5189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.49 Da
LogP (Crippen) 0.40
H-bond donors 0
H-bond acceptors 9
TPSA 83.07 Ų
Rotatable bonds 24
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 1.00
Formula C18H38O9

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 398.5
  • LogP ≤ 5 0.40
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 83.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOC
InChI 
InChI=1S/C18H38O9/c1-19-3-5-21-7-9-23-11-13-25-15-17-27-18-16-26-14-12-24-10-8-22-6-4-20-2/h3-18H2,1-2H3
InChIKey 
HKKZPBCWTDFVFB-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
PEU
Homolog
Q7WT50

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5189.

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)