Binder profile

ZINC98008413

Virtual-screening candidate from ZINC.

Bound to: PA2745 — hydrolase

Via homolog UniProt A0A067XG66 C12H26O2S
Tanimoto 0.62
Mol. weight 234.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC98008413
UniProt (similar protein)
A0A067XG66
Tanimoto
0.619
Target protein
PA2745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.40 Da
LogP (Crippen) 2.87
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C12H26O2S

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 234.4
  • LogP ≤ 5 2.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[S@@](=O)CCCCO
InChI 
InChI=1S/C12H26O2S/c1-2-3-4-5-6-8-11-15(14)12-9-7-10-13/h13H,2-12H2,1H3/t15-/m1/s1
InChIKey 
JGOJUXYAQVPKQL-OAHLLOKOSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
HE2
Homolog
A0A067XG66

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)