Ligand profile

ZINC4353076

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt A0A0M3PNA2 Formula C₁₉H₃₂N₂O₂S
Tanimoto 0.65
Mol. weight 352.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4353076
UniProt (similar protein)
A0A0M3PNA2
Tanimoto
0.651
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.54 Da
LogP (Crippen) 4.42
H-bond donors 2
H-bond acceptors 4
TPSA 68.33 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.63
Formula C₁₉H₃₂N₂O₂S

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 68.3
  • −1 ≤ LogP ≤ 5 4.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.5
  • LogP ≤ 5 4.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)CC(C)(C)c1ccc(OCCOCCSC(=N)N)cc1
InChI 
InChI=1S/C19H32N2O2S/c1-18(2,3)14-19(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24-17(20)21/h6-9H,10-14H2,1-5H3,(H3,20,21)
InChIKey 
UHSGHDYRHYPQQB-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)