Ligand profile

ZINC1592053

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt A0A0M3PNA2 Formula C₂₀H₃₅NO₂
Tanimoto 0.69
Mol. weight 321.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1592053
UniProt (similar protein)
A0A0M3PNA2
Tanimoto
0.692
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.51 Da
LogP (Crippen) 4.36
H-bond donors 0
H-bond acceptors 3
TPSA 21.70 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.70
Formula C₂₀H₃₅NO₂

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 21.7
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.5
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 21.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChI 
InChI=1S/C20H35NO2/c1-19(2,3)16-20(4,5)17-8-10-18(11-9-17)23-15-14-22-13-12-21(6)7/h8-11H,12-16H2,1-7H3
InChIKey 
YVXDVQJWLGIVOL-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)