Ligand profile

P7I

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

Bound to: VK055_4373 — ABC transporter, substrate-binding, aliphatic sulfonates family protein

Via homolog PDB 6ssy UniProt Q47537 Formula C₂H₈NO₃P
Mol. weight 125.06 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P7I
PDB
6ssy
UniProt (similar protein)
Q47537
Target protein
VK055_4373

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 125.06 Da
LogP (Crippen) -0.88
H-bond donors 3
H-bond acceptors 2
TPSA 83.55 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 1.00
Formula C₂H₈NO₃P

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 83.5
  • −1 ≤ LogP ≤ 5 -0.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 125.1
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CP(=O)(O)O)N
InChI 
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChIKey 
QQVDJLLNRSOCEL-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
PF04069

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_4373.

PDB 2

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

Ligand PDB entry

ZINC 30

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

Compound Similarity (Tanimoto)