Binder profile

ZINC90741447

Virtual-screening candidate from ZINC.

Bound to: PA1821 — enoyl-CoA hydratase

Via homolog UniProt Q2GB23 C12H26O6S
Tanimoto 0.69
Mol. weight 298.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90741447
UniProt (similar protein)
Q2GB23
Tanimoto
0.688
Target protein
PA1821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.40 Da
LogP (Crippen) -0.01
H-bond donors 2
H-bond acceptors 7
TPSA 66.38 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 1.00
Formula C12H26O6S

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 298.4
  • LogP ≤ 5 -0.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C12H26O6S/c13-1-2-14-3-4-15-5-6-16-7-8-17-9-10-18-11-12-19/h13,19H,1-12H2
InChIKey 
RBHVCADZZSNWRE-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
PE8
Homolog
Q2GB23

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1821.

PDB 7

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

Ligand PDB entry

ChEMBL 3

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)