Ligand profile

F4F

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

Bound to: KP13_32247 — Glyceraldehyde-3-phosphate dehydrogenase

Via homolog PDB 6m61 UniProt P04406 Formula C₁₅H₂₂O₅
Mol. weight 282.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F4F
PDB
6m61
UniProt (similar protein)
P04406
Target protein
KP13_32247

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.34 Da
LogP (Crippen) 1.60
H-bond donors 2
H-bond acceptors 4
TPSA 83.83 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 0.73
Formula C₁₅H₂₂O₅

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 83.8
  • −1 ≤ LogP ≤ 5 1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 1.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(C)O
InChI 
InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1
InChIKey 
TVCGWSMBKPHYFK-BLTAXRJOSA-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
PF02800

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_32247.

PDB 7

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

Ligand PDB entry

ChEMBL 3

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)