Binder profile

ZINC85480143

Virtual-screening candidate from ZINC.

Bound to: PA1693 — type III secretion system protein

Via homolog UniProt P40700 C21H38O6
Tanimoto 0.61
Mol. weight 386.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85480143
UniProt (similar protein)
P40700
Tanimoto
0.610
Target protein
PA1693

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.53 Da
LogP (Crippen) 4.73
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.86
Formula C21H38O6

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 386.5
  • LogP ≤ 5 4.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O
InChI 
InChI=1S/C21H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24)26-17-20(27-19(3)23)16-25-18(2)22/h20H,4-17H2,1-3H3/t20-/m0/s1
InChIKey 
WPZADTFNTUIQLK-FQEVSTJZSA-N

Provenance

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

Method
LigQ nearest_k
Query
3PH
Homolog
P40700

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1693.

PDB 2

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)