Ligand profile

ZINC4544034

Virtual-screening candidate from ZINC.

Bound to: KP13_00707 — Ribulose-phosphate 3-epimerase

Via homolog UniProt Q9A1H8 Formula C₆H₁₃O₈P
Tanimoto 0.63
Mol. weight 244.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4544034
UniProt (similar protein)
Q9A1H8
Tanimoto
0.633
Target protein
KP13_00707

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.14 Da
LogP (Crippen) -2.23
H-bond donors 5
H-bond acceptors 6
TPSA 144.52 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.83
Formula C₆H₁₃O₈P

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 144.5
  • −1 ≤ LogP ≤ 5 -2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.1
  • LogP ≤ 5 -2.23
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CC[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChI 
InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5+,6+/m0/s1
InChIKey 
MBPFNOMGYSRGQZ-KVQBGUIXSA-N

Provenance

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

Method
LigQ nearest_k
Query
DX5
Homolog
Q9A1H8

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_00707.

PDB 5

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)