Binder profile

ZINC5131766

Virtual-screening candidate from ZINC.

Bound to: PA3667 — cysteine desulfurase

Via homolog UniProt B6YT87 C6H12N2O3S2
Tanimoto 0.54
Mol. weight 224.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5131766
UniProt (similar protein)
B6YT87
Tanimoto
0.538
Target protein
PA3667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.31 Da
LogP (Crippen) -1.26
H-bond donors 5
H-bond acceptors 5
TPSA 92.42 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.67
Formula C6H12N2O3S2

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 224.3
  • LogP ≤ 5 -1.26
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
InChI 
InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKey 
OABOXRPGTFRBFZ-IMJSIDKUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CYS
Homolog
B6YT87

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3667.

PDB 9

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)