Binder profile

ZINC100991279

Virtual-screening candidate from ZINC.

Bound to: PA1693 — type III secretion system protein

Via homolog UniProt P40700 C18H38N2O2
Tanimoto 0.55
Mol. weight 314.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100991279
UniProt (similar protein)
P40700
Tanimoto
0.548
Target protein
PA1693

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.51 Da
LogP (Crippen) 4.38
H-bond donors 1
H-bond acceptors 2
TPSA 52.16 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.94
Formula C18H38N2O2

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 314.5
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 52.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)NCCCC[N+](C)(C)[O-]
InChI 
InChI=1S/C18H38N2O2/c1-4-5-6-7-8-9-10-11-12-15-18(21)19-16-13-14-17-20(2,3)22/h4-17H2,1-3H3,(H,19,21)
InChIKey 
UYAOZGXVXPNVQZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
LDA
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)