Ligand profile

ZINC13543969

Virtual-screening candidate from ZINC.

Bound to: KP13_00473 — Biofilm PGA synthesis lipoprotein pgaB

Via homolog UniProt P75906 Formula C₆H₁₃NO₈S
Tanimoto 0.52
Mol. weight 259.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13543969
UniProt (similar protein)
P75906
Tanimoto
0.515
Target protein
KP13_00473

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.24 Da
LogP (Crippen) -3.43
H-bond donors 5
H-bond acceptors 8
TPSA 159.54 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₆H₁₃NO₈S

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 159.5
  • −1 ≤ LogP ≤ 5 -3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.2
  • LogP ≤ 5 -3.43
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 159.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
InChIKey 
MTDHILKWIRSIHB-UKFBFLRUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
GCS
Homolog
P75906

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_00473.

PDB 1

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)