Ligand profile

4HA

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

Bound to: VK055_0782 — FAD binding domain protein

Via homolog PDB 2yg4 UniProt B0F9F6 Formula C₄H₁₂NO⁺
Mol. weight 90.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4HA
PDB
2yg4
UniProt (similar protein)
B0F9F6
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 90.15 Da
LogP (Crippen) -1.00
H-bond donors 2
H-bond acceptors 1
TPSA 47.87 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₄H₁₂NO⁺

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 47.9
  • −1 ≤ LogP ≤ 5 -1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 90.1
  • LogP ≤ 5 -1.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 47.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCO)C[NH3+]
InChI 
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
InChIKey 
BLFRQYKZFKYQLO-UHFFFAOYSA-O

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
PF01593

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_0782.

PDB 3

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

Ligand PDB entry

ChEMBL 100

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)