Ligand profile

ZINC39131473

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt F8W4B7 Formula C₁₇H₁₃NO₄S
Tanimoto 0.82
Mol. weight 327.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39131473
UniProt (similar protein)
F8W4B7
Tanimoto
0.822
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.36 Da
LogP (Crippen) 2.48
H-bond donors 2
H-bond acceptors 3
TPSA 83.47 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₇H₁₃NO₄S

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 83.5
  • −1 ≤ LogP ≤ 5 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.4
  • LogP ≤ 5 2.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
InChI 
InChI=1S/C17H13NO4S/c19-17(20)12-5-4-7-14-8-6-9-15(13-14)18-23(21,22)16-10-2-1-3-11-16/h1-3,5-6,8-13,18H,(H,19,20)/b12-5+
InChIKey 
MJBHEINNBFZEII-LFYBBSHMSA-N

Provenance

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

Method
LigQ nearest_k
Query
5OK
Homolog
F8W4B7

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)