Binder profile

ZINC199327104

Virtual-screening candidate from ZINC.

Bound to: PA1821 — enoyl-CoA hydratase

Via homolog UniProt Q13011 C10H11NO2S
Tanimoto 0.70
Mol. weight 209.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC199327104
UniProt (similar protein)
Q13011
Tanimoto
0.700
Target protein
PA1821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.27 Da
LogP (Crippen) 1.21
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.20
Formula C10H11NO2S

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 209.3
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CN(C)S(=O)(=O)c1ccc(C)cc1
InChI 
InChI=1S/C10H11NO2S/c1-4-11(3)14(12,13)10-7-5-9(2)6-8-10/h1,5-8H,2-3H3
InChIKey 
VRNLIJIYOKNEOP-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
CHEMBL5172852
Homolog
Q13011

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)