Ligand profile

ZINC13514678

Virtual-screening candidate from ZINC.

Bound to: KP13_00086 — Hexose phosphate transport protein

Via homolog UniProt O43826 Formula C₁₆H₁₈O₈
Tanimoto 0.56
Mol. weight 338.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13514678
UniProt (similar protein)
O43826
Tanimoto
0.562
Target protein
KP13_00086

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.31 Da
LogP (Crippen) -0.35
H-bond donors 5
H-bond acceptors 7
TPSA 144.52 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₁₈O₈

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 -0.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.3
  • LogP ≤ 5 -0.35
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI 
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14-,16+/m1/s1
InChIKey 
BMRSEYFENKXDIS-JMYXGHFSSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3218302
Homolog
O43826

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_00086.

PDB 1

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

Ligand PDB entry

ChEMBL 7

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)