Ligand profile

ZINC150049482

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A172U6X0 Formula C₉H₁₉NO₅
Tanimoto 0.54
Mol. weight 221.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC150049482
UniProt (similar protein)
A0A172U6X0
Tanimoto
0.543
Target protein
KP13_01218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.25 Da
LogP (Crippen) -2.21
H-bond donors 5
H-bond acceptors 6
TPSA 102.18 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₉H₁₉NO₅

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 102.2
  • −1 ≤ LogP ≤ 5 -2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 -2.21
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 102.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C9H19NO5/c1-2-3-10-5-9(14)8(13)7(12)6(11)4-15-9/h6-8,10-14H,2-5H2,1H3/t6-,7-,8+,9-/m1/s1
InChIKey 
VUVLNCDNBLQLNI-LURQLKTLSA-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)