Ligand profile

HLY

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

Bound to: VK055_1346 — hypothetical protein

Via homolog PDB 5ojo UniProt Q6DHI5 Formula C₁₂H₂₂N₂O₆
Mol. weight 290.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HLY
PDB
5ojo
UniProt (similar protein)
Q6DHI5
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.32 Da
LogP (Crippen) -0.70
H-bond donors 5
H-bond acceptors 5
TPSA 149.95 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.75
Formula C₁₂H₂₂N₂O₆

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 149.9
  • −1 ≤ LogP ≤ 5 -0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 -0.70
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 149.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O)O
InChI 
InChI=1S/C12H22N2O6/c1-12(20,7-10(16)17)6-9(15)14-5-3-2-4-8(13)11(18)19/h8,20H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,12+/m0/s1
InChIKey 
AIRHRYXMAJQOFD-QPUJVOFHSA-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
PF02146

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_1346.

PDB 20

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

Ligand PDB entry

ChEMBL 85

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)