Binder profile

GEY

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA0285 — hypothetical protein

Via homolog PDB 6dgj UniProt C9XTL5 C12H22O2
Mol. weight 198.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GEY
PDB
6dgj
UniProt (similar protein)
C9XTL5
Target protein
PA0285

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 198.31 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C12H22O2

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 198.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC/C=C\C(=O)O
InChI 
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-
InChIKey 
PAWGRNGPMLVJQH-KHPPLWFESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13426

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 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)