Binder profile

PHS

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

Bound to: PA0413 — chemotactic signal transduction system protein

Via homolog PDB 1nxp UniProt A0A0H2UQ68 H3O3P
Mol. weight 81.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PHS
PDB
1nxp
UniProt (similar protein)
A0A0H2UQ68
Target protein
PA0413

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 81.99 Da
LogP (Crippen) -0.64
H-bond donors 2
H-bond acceptors 1
TPSA 57.53 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula H3O3P

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 82.0
  • LogP ≤ 5 -0.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 57.5
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)
InChIKey 
ABLZXFCXXLZCGV-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00072

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA0413.

PDB 4

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)