Ligand profile

TZU

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

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog PDB 8dvc UniProt A0A0M5I297 Formula C₁₇H₁₆O₅
Mol. weight 300.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TZU
PDB
8dvc
UniProt (similar protein)
A0A0M5I297
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.31 Da
LogP (Crippen) 1.92
H-bond donors 0
H-bond acceptors 5
TPSA 61.83 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 22
Fraction sp³ C 0.41
Formula C₁₇H₁₆O₅

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 61.8
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.3
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C[C@@H](OC1=O)OC[C@H]2[C@H]3Cc4ccccc4[C@H]3OC2=O
InChI 
InChI=1S/C17H16O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,12-15H,7-8H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey 
SBWWVZFWHGNNPM-LXTVHRRPSA-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
PF12697

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)