Ligand profile

PAN

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00362 — Glucose-6-phosphate isomerase

Via homolog UniProt Q9N1E2 Formula C₅H₁₂NO₉P
pchembl 7.00 ~100.0 nM
Mol. weight 261.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PAN
UniProt (similar protein)
Q9N1E2
pchembl
7.000 (~100.0 nM)
Target protein
KP13_00362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.12 Da
LogP (Crippen) -3.32
H-bond donors 7
H-bond acceptors 7
TPSA 176.78 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.80
Formula C₅H₁₂NO₉P

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 176.8
  • −1 ≤ LogP ≤ 5 -3.32
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 261.1
  • LogP ≤ 5 -3.32
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 176.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@H]([C@H]([C@@H](C(=O)NO)O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3-,4+/m1/s1
InChIKey 
OHQFMJPEBPCIEQ-JJYYJPOSSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00342

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_00362.

PDB 9

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 50

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

Compound Similarity (Tanimoto)