Ligand profile

ZINC96447797

Virtual-screening candidate from ZINC.

Bound to: KP13_00203 — putative 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase

Via homolog UniProt P22557 Formula C₈H₉N₃O₂S₂
Tanimoto 1.00
Mol. weight 243.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96447797
UniProt (similar protein)
P22557
Tanimoto
1.000
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.31 Da
LogP (Crippen) 0.79
H-bond donors 0
H-bond acceptors 6
TPSA 64.85 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₈H₉N₃O₂S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 64.8
  • −1 ≤ LogP ≤ 5 0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.3
  • LogP ≤ 5 0.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1nccn1Cc1cscn1
InChI 
InChI=1S/C8H9N3O2S2/c1-15(12,13)8-9-2-3-11(8)4-7-5-14-6-10-7/h2-3,5-6H,4H2,1H3
InChIKey 
DWPGGNJRLYKHCD-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
J4Q
Homolog
P22557

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_00203.

PDB 33

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)