Ligand profile

ZINC21297783

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₁₆H₂₉N₅O₈
Tanimoto 0.61
Mol. weight 419.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21297783
UniProt (similar protein)
Q9Y697
Tanimoto
0.609
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 419.44 Da
LogP (Crippen) -3.36
H-bond donors 5
H-bond acceptors 8
TPSA 179.82 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.69
Formula C₁₆H₂₉N₅O₈

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 179.8
  • −1 ≤ LogP ≤ 5 -3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.4
  • LogP ≤ 5 -3.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 179.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey 
RZESKRXOCXWCFX-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)