Binder profile

ZINC39267847

Virtual-screening candidate from ZINC.

Bound to: PA2745 — hydrolase

Via homolog UniProt Q59248 C8H16O6
Tanimoto 0.89
Mol. weight 208.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39267847
UniProt (similar protein)
Q59248
Tanimoto
0.895
Target protein
PA2745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.21 Da
LogP (Crippen) -0.89
H-bond donors 2
H-bond acceptors 5
TPSA 85.22 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.88
Formula C8H16O6

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 208.2
  • LogP ≤ 5 -0.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 85.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCO
InChI 
InChI=1S/C8H16O6/c9-1-2-12-3-4-13-5-6-14-7-8(10)11/h9H,1-7H2,(H,10,11)
InChIKey 
NUAYEVLSVMOUPE-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
VKC
Homolog
Q59248

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2745.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)