Binder profile

ZINC4580676

Virtual-screening candidate from ZINC.

Bound to: PA3667 — cysteine desulfurase

Via homolog UniProt Q9X218 C8H14N2O4
Tanimoto 0.50
Mol. weight 202.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4580676
UniProt (similar protein)
Q9X218
Tanimoto
0.500
Target protein
PA3667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) -0.85
H-bond donors 4
H-bond acceptors 4
TPSA 126.64 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.50
Formula C8H14N2O4

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 202.2
  • LogP ≤ 5 -0.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](C/C=C/C[C@@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H14N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h1-2,5-6H,3-4,9-10H2,(H,11,12)(H,13,14)/b2-1+/t5-,6-/m1/s1
InChIKey 
BFXNXODAMRCMKX-IYTQHBPKSA-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
Q9X218

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)