Ligand profile

ZINC1644960

Virtual-screening candidate from ZINC.

Bound to: KP13_05554 — hypothetical protein

Via homolog UniProt Q8ZZM9 Formula C₆H₉N₃O₃S
Tanimoto 0.61
Mol. weight 203.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1644960
UniProt (similar protein)
Q8ZZM9
Tanimoto
0.606
Target protein
KP13_05554

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.22 Da
LogP (Crippen) -0.24
H-bond donors 2
H-bond acceptors 5
TPSA 106.17 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.33
Formula C₆H₉N₃O₃S

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 106.2
  • −1 ≤ LogP ≤ 5 -0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 -0.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 106.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CS(=O)(=O)O)c(N)n1
InChI 
InChI=1S/C6H9N3O3S/c1-4-8-2-5(6(7)9-4)3-13(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H,10,11,12)
InChIKey 
BONBSNIMLNTEIY-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
HMH
Homolog
Q8ZZM9

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_05554.

PDB 2

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)