Ligand profile

ZINC140309458

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt A0A0M3PNA2 Formula C₂₆H₃₀O₆
Tanimoto 0.56
Mol. weight 438.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC140309458
UniProt (similar protein)
A0A0M3PNA2
Tanimoto
0.556
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.52 Da
LogP (Crippen) 3.15
H-bond donors 3
H-bond acceptors 6
TPSA 88.38 Ų
Rotatable bonds 12
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.31
Formula C₂₆H₃₀O₆

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 88.4
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 88.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(c1ccc(OCCO)cc1)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChI 
InChI=1S/C26H30O6/c1-26(20-2-8-23(9-3-20)30-17-14-27,21-4-10-24(11-5-21)31-18-15-28)22-6-12-25(13-7-22)32-19-16-29/h2-13,27-29H,14-19H2,1H3
InChIKey 
WUCVLFKANBQSOT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
EGC
Homolog
A0A0M3PNA2

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)