Ligand profile

K70

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog PDB 5w5k UniProt F8W4B7 Formula C₁₉H₁₆N₃O₂S⁺
Mol. weight 350.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K70
PDB
5w5k
UniProt (similar protein)
F8W4B7
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.42 Da
LogP (Crippen) 2.31
H-bond donors 3
H-bond acceptors 3
TPSA 65.23 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₆N₃O₂S⁺

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 65.2
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.4
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO
InChI 
InChI=1S/C19H14N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11H,12H2,(H-,21,23,24)/p+1
InChIKey 
HWRFFIHVFOBFEH-UHFFFAOYSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
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 45

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 50

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

Compound Similarity (Tanimoto)