Ligand profile

ZINC254624555

Virtual-screening candidate from ZINC.

Bound to: KP13_00473 — Biofilm PGA synthesis lipoprotein pgaB

Via homolog UniProt P75906 Formula C₉H₁₇NO₇
Tanimoto 0.51
Mol. weight 251.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC254624555
UniProt (similar protein)
P75906
Tanimoto
0.514
Target protein
KP13_00473

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 251.23 Da
LogP (Crippen) -2.76
H-bond donors 5
H-bond acceptors 7
TPSA 142.47 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.89
Formula C₉H₁₇NO₇

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 142.5
  • −1 ≤ LogP ≤ 5 -2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 251.2
  • LogP ≤ 5 -2.76
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 142.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O[C@@H]1[C@H](N)[C@H](O)O[C@@H](CO)[C@@H]1O)C(=O)O
InChI 
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9+/m0/s1
InChIKey 
MSFSPUZXLOGKHJ-BLAAEBKYSA-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)