Ligand profile

D6K

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

Bound to: KP13_05547 — Phosphotriesterase family protein

Via homolog PDB 6ffw UniProt P0A434 Formula C₇H₁₄O₃
Mol. weight 146.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
D6K
PDB
6ffw
UniProt (similar protein)
P0A434
Target protein
KP13_05547

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 146.19 Da
LogP (Crippen) 0.87
H-bond donors 1
H-bond acceptors 3
TPSA 38.69 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 10
Fraction sp³ C 1.00
Formula C₇H₁₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 38.7
  • −1 ≤ LogP ≤ 5 0.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 146.2
  • LogP ≤ 5 0.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 38.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1C[C@H](OC(O1)(C)C)O
InChI 
InChI=1S/C7H14O3/c1-5-4-6(8)10-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
InChIKey 
YZGBOJCVSXYSKT-RITPCOANSA-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
PF02126

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_05547.

PDB 23

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)