Ligand profile

ZINC4806366

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt P46828 Formula C₉H₁₃NO₄S
Tanimoto 0.53
Mol. weight 231.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4806366
UniProt (similar protein)
P46828
Tanimoto
0.529
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.27 Da
LogP (Crippen) 0.35
H-bond donors 3
H-bond acceptors 4
TPSA 86.63 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.33
Formula C₉H₁₃NO₄S

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 86.6
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)C[C@@H](O)CNc1ccccc1
InChI 
InChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1
InChIKey 
CLEVULOKVPBHCU-VIFPVBQESA-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)