Binder profile

ZINC42851452

Virtual-screening candidate from ZINC.

Bound to: PA4454 — hypothetical protein

Via homolog UniProt Q9HVW3 C20H41O7P
Tanimoto 0.70
Mol. weight 424.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC42851452
UniProt (similar protein)
Q9HVW3
Tanimoto
0.700
Target protein
PA4454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.52 Da
LogP (Crippen) 4.87
H-bond donors 3
H-bond acceptors 5
TPSA 113.29 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.95
Formula C20H41O7P

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m1/s1
InChIKey 
AXKVUJMUBAXXKG-LJQANCHMSA-N

Provenance

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

Method
LigQ sequence
Query
LPP
Homolog
Q9HVW3

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4454.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)