Binder profile

ZINC1665464

Virtual-screening candidate from ZINC.

Bound to: PA0364 — oxidoreductase

Via homolog UniProt Q7X2H8 C14H30N2O4+2
Tanimoto 0.50
Mol. weight 290.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1665464
UniProt (similar protein)
Q7X2H8
Tanimoto
0.500
Target protein
PA0364

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.40 Da
LogP (Crippen) 0.87
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.86
Formula C14H30N2O4+2

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 290.4
  • LogP ≤ 5 0.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CCCCCC[N+](C)(C)CC(=O)O)CC(=O)O
InChI 
InChI=1S/C14H28N2O4/c1-15(2,11-13(17)18)9-7-5-6-8-10-16(3,4)12-14(19)20/h5-12H2,1-4H3/p+2
InChIKey 
BJJKVNVILLOQSJ-UHFFFAOYSA-P

Provenance

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

Method
LigQ nearest_k
Query
BET
Homolog
Q7X2H8

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0364.

PDB 5

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)