Binder profile

ZINC2516963

Virtual-screening candidate from ZINC.

Bound to: PA3676 — resistance-nodulation-cell division (RND) efflux transporter

Via homolog UniProt P31224 C13H29NO
Tanimoto 1.00
Mol. weight 215.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2516963
UniProt (similar protein)
P31224
Tanimoto
1.000
Target protein
PA3676

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.38 Da
LogP (Crippen) 4.09
H-bond donors 0
H-bond acceptors 1
TPSA 23.06 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C13H29NO

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 215.4
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 23.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC[N+](C)(C)[O-]
InChI 
InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3
InChIKey 
OZHBUVQCJMARBN-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
DDQ
Homolog
P31224

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3676.

PDB 33

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

Ligand PDB entry

ChEMBL 53

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)