Ligand profile

78T

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

Bound to: VK055_2269 — phosphonate ABC transporter, periplasmic phosphonate binding protein

Via homolog PDB 5lv1 UniProt A3PDP9 Formula H₂O₃P⁻
Mol. weight 80.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
78T
PDB
5lv1
UniProt (similar protein)
A3PDP9
Target protein
VK055_2269

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 80.99 Da
LogP (Crippen) -1.27
H-bond donors 1
H-bond acceptors 2
TPSA 60.36 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula H₂O₃P⁻

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 60.4
  • −1 ≤ LogP ≤ 5 -1.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 81.0
  • LogP ≤ 5 -1.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 60.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OP(=O)[O-]
InChI 
InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1
InChIKey 
ABLZXFCXXLZCGV-UHFFFAOYSA-M

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
PF12974

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_2269.

PDB 5

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

Ligand PDB entry

ZINC 11

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)