Binder profile

ZINC22057060

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P39662 C21H20Cl2N2O5S
Tanimoto 0.60
Mol. weight 483.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22057060
UniProt (similar protein)
P39662
Tanimoto
0.600
Target protein
PA2516

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.37 Da
LogP (Crippen) 4.17
H-bond donors 0
H-bond acceptors 7
TPSA 79.65 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.29
Formula C21H20Cl2N2O5S

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 483.4
  • LogP ≤ 5 4.17
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 79.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChI 
InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21-/m0/s1
InChIKey 
WAXNIYHZFWRPGS-UWJYYQICSA-N

Provenance

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

Method
LigQ nearest_k
Query
KKK
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)