Binder profile

ZINC1726772

Virtual-screening candidate from ZINC.

Bound to: PA3594 — transcriptional regulator

Via homolog UniProt O68014 C17H16O2
Tanimoto 0.57
Mol. weight 252.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1726772
UniProt (similar protein)
O68014
Tanimoto
0.571
Target protein
PA3594

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.31 Da
LogP (Crippen) 3.78
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.18
Formula C17H16O2

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 252.3
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChI 
InChI=1S/C17H16O2/c1-17(2,15(18)13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKey 
ZCQWHDYGRXASIN-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
BEZ
Homolog
O68014

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3594.

PDB 7

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)