Ligand profile

CHEMBL419758

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q9Z2V5 Formula C₁₆H₂₀N₂OS₂
pchembl 7.39 ~40.7 nM
Mol. weight 320.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL419758
UniProt (similar protein)
Q9Z2V5
pchembl
7.390 (~40.7 nM)
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.48 Da
LogP (Crippen) 4.63
H-bond donors 2
H-bond acceptors 4
TPSA 41.99 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₆H₂₀N₂OS₂

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 42.0
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.5
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
InChI 
InChI=1S/C16H20N2OS2/c19-15(10-6-1-2-7-11-20)18-16-17-14(12-21-16)13-8-4-3-5-9-13/h3-5,8-9,12,20H,1-2,6-7,10-11H2,(H,17,18,19)
InChIKey 
LUXAHBUKMVESIS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00850

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_03495.

PDB 46

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 54

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)