Ligand profile

ZINC217755395

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₈H₁₃N₃O₇
Tanimoto 0.64
Mol. weight 263.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC217755395
UniProt (similar protein)
Q9Y697
Tanimoto
0.636
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.21 Da
LogP (Crippen) -1.47
H-bond donors 3
H-bond acceptors 6
TPSA 147.81 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.62
Formula C₈H₁₃N₃O₇

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 147.8
  • −1 ≤ LogP ≤ 5 -1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.2
  • LogP ≤ 5 -1.47
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 147.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=NN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C8H13N3O7/c12-6(13)3-10(4-7(14)15)1-2-11(9-18)5-8(16)17/h1-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey 
XNJOJHSCRDAYHS-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)