Binder profile

ZINC26468770

Virtual-screening candidate from ZINC.

Bound to: PA3733 — hypothetical protein

Via homolog UniProt A0A0H3G7M3 C6H13NO5S2
Tanimoto 0.56
Mol. weight 243.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26468770
UniProt (similar protein)
A0A0H3G7M3
Tanimoto
0.559
Target protein
PA3733

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.31 Da
LogP (Crippen) -1.35
H-bond donors 2
H-bond acceptors 5
TPSA 100.54 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C6H13NO5S2

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 243.3
  • LogP ≤ 5 -1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCN[C@H]1CCS(=O)(=O)C1
InChI 
InChI=1S/C6H13NO5S2/c8-13(9)3-1-6(5-13)7-2-4-14(10,11)12/h6-7H,1-5H2,(H,10,11,12)/t6-/m0/s1
InChIKey 
ZPVOXCOPZXMYEK-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
NHE
Homolog
A0A0H3G7M3

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3733.

PDB 11

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)