Ligand profile

ZINC226069639

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt A0A0M3PNA2 Formula C₂₂H₃₉NO₃
Tanimoto 0.57
Mol. weight 365.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC226069639
UniProt (similar protein)
A0A0M3PNA2
Tanimoto
0.574
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.56 Da
LogP (Crippen) 4.15
H-bond donors 2
H-bond acceptors 4
TPSA 50.72 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 26
Fraction sp³ C 0.73
Formula C₂₂H₃₉NO₃

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 50.7
  • −1 ≤ LogP ≤ 5 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 365.6
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 50.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NC[C@@H](O)COCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChI 
InChI=1S/C22H39NO3/c1-17(2)23-14-19(24)15-25-12-13-26-20-10-8-18(9-11-20)22(6,7)16-21(3,4)5/h8-11,17,19,23-24H,12-16H2,1-7H3/t19-/m1/s1
InChIKey 
XBTGYBNJJAPLRR-LJQANCHMSA-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)