Binder profile

ZINC2522690

Virtual-screening candidate from ZINC.

Bound to: PA3733 — hypothetical protein

Via homolog UniProt P69902 C8H16N2O3S
Tanimoto 0.56
Mol. weight 220.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2522690
UniProt (similar protein)
P69902
Tanimoto
0.562
Target protein
PA3733

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.29 Da
LogP (Crippen) -0.34
H-bond donors 3
H-bond acceptors 4
TPSA 92.42 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C8H16N2O3S

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 220.3
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](N)C(=O)NCCC(=O)O
InChI 
InChI=1S/C8H16N2O3S/c1-14-5-3-6(9)8(13)10-4-2-7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey 
ANKIAKMHIAGBNN-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
MET
Homolog
P69902

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)