Ligand profile

UFS

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

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog PDB 6wyp UniProt F8W4B7 Formula C₂₇H₃₁N₃O₅
Mol. weight 477.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UFS
PDB
6wyp
UniProt (similar protein)
F8W4B7
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.56 Da
LogP (Crippen) 4.44
H-bond donors 4
H-bond acceptors 5
TPSA 124.60 Ų
Rotatable bonds 14
Aromatic rings 2 / 2
Heavy atoms 35
Fraction sp³ C 0.33
Formula C₂₇H₃₁N₃O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 124.6
  • −1 ≤ LogP ≤ 5 4.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.6
  • LogP ≤ 5 4.44
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO
InChI 
InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)
InChIKey 
VHTATGLVGGHVIS-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
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)