Binder profile

ZINC2022386

Virtual-screening candidate from ZINC.

Bound to: PA0480 — 3-oxoadipate enol-lactonase

Via homolog UniProt Q10QA5 C21H26N4O
Tanimoto 0.65
Mol. weight 350.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2022386
UniProt (similar protein)
Q10QA5
Tanimoto
0.647
Target protein
PA0480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.47 Da
LogP (Crippen) 2.75
H-bond donors 0
H-bond acceptors 3
TPSA 30.03 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.38
Formula C21H26N4O

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 350.5
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChI 
InChI=1S/C21H26N4O/c26-21(24-15-11-22(12-16-24)19-7-3-1-4-8-19)25-17-13-23(14-18-25)20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKey 
SURMTIQMUYCLPK-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
KAT
Homolog
Q10QA5

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0480.

PDB 14

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)