Binder profile

ZINC100246029

Virtual-screening candidate from ZINC.

Bound to: PA0285 — hypothetical protein

Via homolog UniProt C9XTL5 C13H26O3S
Tanimoto 0.71
Mol. weight 262.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100246029
UniProt (similar protein)
C9XTL5
Tanimoto
0.708
Target protein
PA0285

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.41 Da
LogP (Crippen) 3.35
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.92
Formula C13H26O3S

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 262.4
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[S@](=O)CCCCC(=O)O
InChI 
InChI=1S/C13H26O3S/c1-2-3-4-5-6-8-11-17(16)12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15)/t17-/m0/s1
InChIKey 
CLOFVXGPZXCKLU-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
DAO
Homolog
C9XTL5

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0285.

PDB 4

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)