Ligand profile

5UG

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

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog PDB 5f38 UniProt P76461 Formula C₁₁H₂₄N₂O₁₀P₂S
Mol. weight 438.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5UG
PDB
5f38
UniProt (similar protein)
P76461
Target protein
KP13_05087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.33 Da
LogP (Crippen) -0.85
H-bond donors 7
H-bond acceptors 8
TPSA 191.72 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.82
Formula C₁₁H₂₄N₂O₁₀P₂S

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 191.7
  • −1 ≤ LogP ≤ 5 -0.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 438.3
  • LogP ≤ 5 -0.85
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 191.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
InChI 
InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m1/s1
InChIKey 
UQURMDBHCKDEJS-SECBINFHSA-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
PF00108' 'PF02803

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_05087.

PDB 10

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)