Ligand profile

ZINC1769289

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₁₁H₁₈N₂O₈
Tanimoto 0.76
Mol. weight 306.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1769289
UniProt (similar protein)
Q9Y697
Tanimoto
0.765
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.27 Da
LogP (Crippen) -1.68
H-bond donors 4
H-bond acceptors 6
TPSA 155.68 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.64
Formula C₁₁H₁₈N₂O₈

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.

  • TPSA ≤ 90 Ų 155.7
  • −1 ≤ LogP ≤ 5 -1.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.3
  • LogP ≤ 5 -1.68
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 155.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKey 
DMQQXDPCRUGSQB-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)