Ligand profile

J6Z

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

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog PDB 3ia2 UniProt P22862 Formula C₄H₉O₃S⁻
Mol. weight 137.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J6Z
PDB
3ia2
UniProt (similar protein)
P22862
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 137.18 Da
LogP (Crippen) 0.33
H-bond donors 0
H-bond acceptors 3
TPSA 57.20 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 1.00
Formula C₄H₉O₃S⁻

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 57.2
  • −1 ≤ LogP ≤ 5 0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 137.2
  • LogP ≤ 5 0.33
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](C)S(=O)(=O)[O-]
InChI 
InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1
InChIKey 
BRXCDHOLJPJLLT-SCSAIBSYSA-M

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
PF00561

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00681.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)