Ligand profile

DER

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00362 — Glucose-6-phosphate isomerase

Via homolog PDB 2cxo UniProt P06745 Formula C₄H₉O₈P
Mol. weight 216.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DER
PDB
2cxo
UniProt (similar protein)
P06745
Target protein
KP13_00362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.08 Da
LogP (Crippen) -2.10
H-bond donors 5
H-bond acceptors 5
TPSA 144.52 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.75
Formula C₄H₉O₈P

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 -2.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.1
  • LogP ≤ 5 -2.10
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 144.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1
InChIKey 
ZCZXOHUILRHRQJ-STHAYSLISA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
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 8

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

Ligand PDB entry

ChEMBL 2

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)