Ligand profile

ZINC2382311536

Virtual-screening candidate from ZINC.

Bound to: KP13_00472 — Biofilm PGA synthesis N-glycosyltransferase pgaC

Via homolog UniProt Q8U4M3 Formula C₂₁H₃₇O₉P
Tanimoto 0.75
Mol. weight 464.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382311536
UniProt (similar protein)
Q8U4M3
Tanimoto
0.745
Target protein
KP13_00472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.49 Da
LogP (Crippen) 2.34
H-bond donors 5
H-bond acceptors 8
TPSA 145.91 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 31
Fraction sp³ C 0.71
Formula C₂₁H₃₇O₉P

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 145.9
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.5
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 145.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C21H37O9P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-31(26,27)30-21-20(25)19(24)18(23)17(13-22)29-21/h7,9,11,17-25H,5-6,8,10,12-13H2,1-4H3,(H,26,27)/b15-9+,16-11+/t17-,18-,19-,20-,21+/m1/s1
InChIKey 
GFHCTVPPXDPSFE-QYDFYOSQSA-N

Provenance

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

Method
LigQ nearest_k
Query
MJC
Homolog
Q8U4M3

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_00472.

PDB 5

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)