Binder profile

ZINC2033572

Virtual-screening candidate from ZINC.

Bound to: PA3733 — hypothetical protein

Via homolog UniProt P69902 C7H14N2O2S2
Tanimoto 0.53
Mol. weight 222.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2033572
UniProt (similar protein)
P69902
Tanimoto
0.531
Target protein
PA3733

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.33 Da
LogP (Crippen) 0.37
H-bond donors 2
H-bond acceptors 4
TPSA 66.56 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.71
Formula C7H14N2O2S2

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 222.3
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=S)SCC[C@@H](N)C(=O)O
InChI 
InChI=1S/C7H14N2O2S2/c1-9(2)7(12)13-4-3-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m1/s1
InChIKey 
IALRWRGXAJRETP-RXMQYKEDSA-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)