Ligand profile

ZINC95864989

Virtual-screening candidate from ZINC.

Bound to: KP13_01218 — L-ribulose-5-phosphate 3-epimerase ulaE

Via homolog UniProt A0A172U6X0 Formula C₁₂H₂₂O₁₁
Tanimoto 0.50
Mol. weight 342.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95864989
UniProt (similar protein)
A0A172U6X0
Tanimoto
0.500
Target protein
KP13_01218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.30 Da
LogP (Crippen) -5.40
H-bond donors 8
H-bond acceptors 11
TPSA 189.53 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₂H₂₂O₁₁

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 189.5
  • −1 ≤ LogP ≤ 5 -5.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 342.3
  • LogP ≤ 5 -5.40
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 189.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@](O)(CO)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1
InChIKey 
NBGXQZRRLOGAJF-WJONTELPSA-N

Provenance

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

Method
LigQ nearest_k
Query
FZU
Homolog
A0A172U6X0

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_01218.

PDB 5

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)