Ligand profile

U44

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

Bound to: VK055_2602 — ribosomal-protein-alanine acetyltransferase

Via homolog PDB 6wf5 UniProt Q9GZZ1 Formula C₁₁H₂₂N₂O₃S
Mol. weight 262.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U44
PDB
6wf5
UniProt (similar protein)
Q9GZZ1
Target protein
VK055_2602

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.37 Da
LogP (Crippen) -0.05
H-bond donors 4
H-bond acceptors 4
TPSA 78.43 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.82
Formula C₁₁H₂₂N₂O₃S

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 78.4
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.4
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O
InChI 
InChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1
InChIKey 
YIIGMETYCAAZBV-VIFPVBQESA-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
PF00583

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2602.

PDB 5

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

Ligand PDB entry

ChEMBL 10

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)