Ligand profile

ZINC1648298

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt P22862 Formula C₈H₁₄O₆
Tanimoto 0.58
Mol. weight 206.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1648298
UniProt (similar protein)
P22862
Tanimoto
0.579
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.19 Da
LogP (Crippen) -1.17
H-bond donors 2
H-bond acceptors 6
TPSA 93.06 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.75
Formula C₈H₁₄O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 93.1
  • −1 ≤ LogP ≤ 5 -1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 -1.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 93.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
InChI 
InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey 
YSAVZVORKRDODB-WDSKDSINSA-N

Provenance

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

Method
LigQ nearest_k
Query
EEE
Homolog
P22862

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 9

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)