Ligand profile

ZINC188411

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q9Z2V5 Formula C₁₄H₁₄N₂O₃S
Tanimoto 0.75
Mol. weight 290.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC188411
UniProt (similar protein)
Q9Z2V5
Tanimoto
0.750
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.34 Da
LogP (Crippen) 3.00
H-bond donors 2
H-bond acceptors 4
TPSA 79.29 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.21
Formula C₁₄H₁₄N₂O₃S

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 79.3
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 79.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCC(=O)Nc1nc(-c2ccccc2)cs1
InChI 
InChI=1S/C14H14N2O3S/c17-12(7-4-8-13(18)19)16-14-15-11(9-20-14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,18,19)(H,15,16,17)
InChIKey 
UXAHOAJABZHDSJ-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
CHEMBL419758
Homolog
Q9Z2V5

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 55

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)