Ligand profile

ZINC19364891

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₈H₁₆N₂O₄
Tanimoto 0.74
Mol. weight 204.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19364891
UniProt (similar protein)
Q9Y697
Tanimoto
0.737
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.23 Da
LogP (Crippen) -0.98
H-bond donors 2
H-bond acceptors 4
TPSA 81.08 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C₈H₁₆N₂O₄

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.

  • TPSA ≤ 90 Ų 81.1
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 81.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C8H16N2O4/c1-9(2)3-4-10(5-7(11)12)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKey 
XLQGOLQGWSEWTE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
EDT
Homolog
Q9Y697

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00845.

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)