Binder profile

ZINC21298267

Virtual-screening candidate from ZINC.

Bound to: PA3594 — transcriptional regulator

Via homolog UniProt O68014 C18H14O8
Tanimoto 0.57
Mol. weight 358.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21298267
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 358.30 Da
LogP (Crippen) 0.38
H-bond donors 4
H-bond acceptors 6
TPSA 149.20 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.11
Formula C18H14O8

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 358.3
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChI 
InChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h1-10,25-26H,(H,21,22)(H,23,24)/t17-,18-/m1/s1
InChIKey 
OCQAXYHNMWVLRH-QZTJIDSGSA-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)