Ligand profile

HSA

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

Bound to: VK055_5043 — histidinol-phosphate transaminase

Via homolog PDB 1fg3 UniProt P06986 Formula C₆H₁₂N₃O₄P
Mol. weight 221.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HSA
PDB
1fg3
UniProt (similar protein)
P06986
Target protein
VK055_5043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.15 Da
LogP (Crippen) -0.61
H-bond donors 4
H-bond acceptors 4
TPSA 121.46 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.50
Formula C₆H₁₂N₃O₄P

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 121.5
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.2
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(nc[nH]1)CC(COP(=O)(O)O)N
InChI 
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)
InChIKey 
CWNDERHTHMWBSI-UHFFFAOYSA-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
PF00155

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_5043.

PDB 3

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)