Ligand profile

ZINC108815643

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q9HXM1 Formula C₁₈H₁₂F₈N₂O₂
Tanimoto 0.83
Mol. weight 440.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC108815643
UniProt (similar protein)
Q9HXM1
Tanimoto
0.828
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.29 Da
LogP (Crippen) 4.81
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.22
Formula C₁₈H₁₂F₈N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.3
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChI 
InChI=1S/C18H12F8N2O2/c19-15(20,13(29)27-11-7-3-1-4-8-11)17(23,24)18(25,26)16(21,22)14(30)28-12-9-5-2-6-10-12/h1-10H,(H,27,29)(H,28,30)
InChIKey 
OJLNXAAEXYWCPP-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
7H1
Homolog
Q9HXM1

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)