Ligand profile

CHEMBL1409844

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₁H₁₁N₃O₄
pchembl 8.46 ~3.5 nM
Mol. weight 249.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1409844
UniProt (similar protein)
P27695
pchembl
8.460 (~3.5 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.23 Da
LogP (Crippen) 1.22
H-bond donors 1
H-bond acceptors 5
TPSA 106.54 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.27
Formula C₁₁H₁₁N₃O₄

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 106.5
  • −1 ≤ LogP ≤ 5 1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.2
  • LogP ≤ 5 1.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 106.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O
InChI 
InChI=1S/C11H11N3O4/c12-8-6-7(14(17)18)4-5-9(8)13-10(15)2-1-3-11(13)16/h4-6H,1-3,12H2
InChIKey 
MOUNJABOHJYSJO-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
Inconclusive
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)