Binder profile

ZINC102191119

Virtual-screening candidate from ZINC.

Bound to: PA2516 — toluate 1,2-dioxygenase electron transfer subunit

Via homolog UniProt P39662 C22H43O10P
Tanimoto 0.82
Mol. weight 498.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102191119
UniProt (similar protein)
P39662
Tanimoto
0.824
Target protein
PA2516

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.55 Da
LogP (Crippen) 3.65
H-bond donors 3
H-bond acceptors 9
TPSA 148.82 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.91
Formula C22H43O10P

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 498.6
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 148.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC
InChI 
InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
InChIKey 
BQEXNLVNNRZNEI-VQTJNVASSA-N

Provenance

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

Method
LigQ nearest_k
Query
DGG
Homolog
P39662

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2516.

PDB 7

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)