Binder profile

ZINC142610155

Virtual-screening candidate from ZINC.

Bound to: PA2745 — hydrolase

Via homolog UniProt Q59248 C14H28O9
Tanimoto 0.89
Mol. weight 340.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142610155
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 340.37 Da
LogP (Crippen) -0.84
H-bond donors 2
H-bond acceptors 8
TPSA 112.91 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.93
Formula C14H28O9

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 340.4
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C14H28O9/c15-1-2-18-3-4-19-5-6-20-7-8-21-9-10-22-11-12-23-13-14(16)17/h15H,1-13H2,(H,16,17)
InChIKey 
XGJUAKUBPXPAOB-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)