Binder profile

ZINC2575038

Virtual-screening candidate from ZINC.

Bound to: PA0295 — polyamine binding protein

Via homolog UniProt P31133 C10H23NO3
Tanimoto 0.62
Mol. weight 205.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2575038
UniProt (similar protein)
P31133
Tanimoto
0.625
Target protein
PA0295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.30 Da
LogP (Crippen) 0.00
H-bond donors 4
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C10H23NO3

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 205.3
  • LogP ≤ 5 0.00
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(CCCO)(CCCO)CCCO
InChI 
InChI=1S/C10H23NO3/c11-10(4-1-7-12,5-2-8-13)6-3-9-14/h12-14H,1-9,11H2
InChIKey 
HACQKMWYOKGLET-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
TAM
Homolog
P31133

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0295.

PDB 12

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)