Binder profile

ZINC1690029

Virtual-screening candidate from ZINC.

Bound to: PA4772 — ferredoxin

Via homolog UniProt Q8N465 C8H12O6
Tanimoto 0.57
Mol. weight 204.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1690029
UniProt (similar protein)
Q8N465
Tanimoto
0.571
Target protein
PA4772

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.18 Da
LogP (Crippen) 0.42
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.62
Formula C8H12O6

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 204.2
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(CCC(=O)O)C(=O)O
InChI 
InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey 
ROTJZTYLACIJIG-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
2HG
Homolog
Q8N465

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4772.

PDB 5

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

Ligand PDB entry

ZINC 8

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

Compound Similarity (Tanimoto)