Ligand profile

FSE

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₀O₆
pchembl 6.05 ~891.3 nM
Mol. weight 286.24 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
FSE
UniProt (similar protein)
P27695
pchembl
6.050 (~891.3 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.24 Da
LogP (Crippen) 2.28
H-bond donors 4
H-bond acceptors 6
TPSA 111.13 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₁₀O₆

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 111.1
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.2
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 111.1
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O
InChI 
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
InChIKey 
XHEFDIBZLJXQHF-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
ChEMBL
Activity
Active
Binding sites
PF03372

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1238.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)