Binder profile

ZINC167260409

Virtual-screening candidate from ZINC.

Bound to: PA0364 — oxidoreductase

Via homolog UniProt Q5NT46 C13H22N2O2
Tanimoto 0.54
Mol. weight 238.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC167260409
UniProt (similar protein)
Q5NT46
Tanimoto
0.537
Target protein
PA0364

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.33 Da
LogP (Crippen) 1.72
H-bond donors 3
H-bond acceptors 4
TPSA 65.38 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.62
Formula C13H22N2O2

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 238.3
  • LogP ≤ 5 1.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CO)c(CNCCC(C)C)c1O
InChI 
InChI=1S/C13H22N2O2/c1-9(2)4-5-14-7-12-11(8-16)6-15-10(3)13(12)17/h6,9,14,16-17H,4-5,7-8H2,1-3H3
InChIKey 
JXKIRFUGLRGMEM-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
PXM
Homolog
Q5NT46

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)