Binder profile

ZINC2575028

Virtual-screening candidate from ZINC.

Bound to: PA3828 — hypothetical protein

Via homolog UniProt P0AFA1 C19H30O4
Tanimoto 1.00
Mol. weight 322.45 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2575028
UniProt (similar protein)
P0AFA1
Tanimoto
1.000
Target protein
PA3828

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.45 Da
LogP (Crippen) 4.49
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 0.68
Formula C19H30O4

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 322.4
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 52.6
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChI 
InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
InChIKey 
VMEGFMNVSYVVOM-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
DCQ
Homolog
P0AFA1

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3828.

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)