Ligand profile

ZINC5908834

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₁₃H₂₁N₃O₁₀
Tanimoto 0.74
Mol. weight 379.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5908834
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 379.32 Da
LogP (Crippen) -2.09
H-bond donors 5
H-bond acceptors 7
TPSA 196.22 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.62
Formula C₁₃H₂₁N₃O₁₀

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 196.2
  • −1 ≤ LogP ≤ 5 -2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.3
  • LogP ≤ 5 -2.09
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 196.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O
InChI 
InChI=1S/C13H21N3O10/c17-9(18)5-14(6-10(19)20)1-3-16(13(25)26)4-2-15(7-11(21)22)8-12(23)24/h1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey 
XNQSZVXFWBSAIZ-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)