Binder profile

ZINC33981097

Virtual-screening candidate from ZINC.

Bound to: PA2745 — hydrolase

Via homolog UniProt Q59248 C12H22O9
Tanimoto 0.68
Mol. weight 310.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33981097
UniProt (similar protein)
Q59248
Tanimoto
0.684
Target protein
PA2745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.30 Da
LogP (Crippen) -0.76
H-bond donors 2
H-bond acceptors 7
TPSA 120.75 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.83
Formula C12H22O9

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 310.3
  • LogP ≤ 5 -0.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 120.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCOCCOCC(=O)O
InChI 
InChI=1S/C12H22O9/c13-11(14)9-20-7-5-18-3-1-17-2-4-19-6-8-21-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKey 
WIVPWKOWHCVJKT-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)