Ligand profile

ESA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00385 — HAD-IA family hydrolase

Via homolog PDB 1rdf UniProt O31156 Formula C₂H₆O₃S
Mol. weight 110.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ESA
PDB
1rdf
UniProt (similar protein)
O31156
Target protein
HT085_RS00385

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 110.13 Da
LogP (Crippen) -0.11
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₂H₆O₃S

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.

  • TPSA ≤ 90 Ų 54.4
  • −1 ≤ LogP ≤ 5 -0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 110.1
  • LogP ≤ 5 -0.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCS(=O)(=O)O
InChI 
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKey 
CCIVGXIOQKPBKL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00702

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00385.

PDB 9

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

Ligand PDB entry

ZINC 17

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)