Binder profile

DFP

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

Bound to: PA4446 — AlgW protein

Via homolog PDB 3mh5 UniProt P0C0V0 C6H15O3P

Mol. weight 166.16 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: DFP
PDB: 3mh5
UniProt (similar protein): P0C0V0
Target protein: PA4446

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 166.16 Da

LogP (Crippen) 2.23

H-bond donors 0

H-bond acceptors 3

TPSA 35.53 Å²

Rotatable bonds 4

Aromatic rings 0 / 0

Heavy atoms 10

Fraction sp³ C 1.00

Formula C6H15O3P

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 166.2
LogP ≤ 5 2.23
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 35.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)OP(=O)OC(C)C

InChI

InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3

InChIKey

BLKXLEPPVDUHBY-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: PF13365

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4446.

PDB 2

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)