Binder profile

ZINC4899465

Virtual-screening candidate from ZINC.

Bound to: PA3733 — hypothetical protein

Via homolog UniProt P69902 C15H29N3O4S3
Tanimoto 0.58
Mol. weight 411.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4899465
UniProt (similar protein)
P69902
Tanimoto
0.576
Target protein
PA3733

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.62 Da
LogP (Crippen) 0.63
H-bond donors 4
H-bond acceptors 7
TPSA 121.52 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.80
Formula C15H29N3O4S3

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 411.6
  • LogP ≤ 5 0.63
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O
InChI 
InChI=1S/C15H29N3O4S3/c1-23-7-4-10(16)13(19)17-11(5-8-24-2)14(20)18-12(15(21)22)6-9-25-3/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
InChIKey 
VWWGEKCAPBMIFE-SRVKXCTJSA-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)