Ligand profile

ZINC757131928

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P46828 Formula C₈H₉N₃O₃S
Tanimoto 0.50
Mol. weight 227.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC757131928
UniProt (similar protein)
P46828
Tanimoto
0.500
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.25 Da
LogP (Crippen) 0.25
H-bond donors 2
H-bond acceptors 5
TPSA 103.08 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₈H₉N₃O₃S

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 103.1
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 103.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc(NCCS(=O)(=O)O)cn1
InChI 
InChI=1S/C8H9N3O3S/c9-5-7-1-2-8(6-11-7)10-3-4-15(12,13)14/h1-2,6,10H,3-4H2,(H,12,13,14)
InChIKey 
AUQPVLMGKLUEFE-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
171
Homolog
P46828

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_00003.

PDB 6

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)