Ligand profile

CHEMBL1441170

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₆H₁₉N₅O₃
pchembl 8.20 ~6.3 nM
Mol. weight 329.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1441170
UniProt (similar protein)
P27695
pchembl
8.200 (~6.3 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.36 Da
LogP (Crippen) -0.70
H-bond donors 3
H-bond acceptors 6
TPSA 107.77 Ų
Rotatable bonds 0
Aromatic rings 1 / 4
Heavy atoms 24
Fraction sp³ C 0.44
Formula C₁₆H₁₉N₅O₃

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 107.8
  • −1 ≤ LogP ≤ 5 -0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.4
  • LogP ≤ 5 -0.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 107.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
InChI 
InChI=1S/C16H19N5O3/c1-20-4-5-21-11-3-2-10(17)6-9(11)7-16(12(21)8-20)13(22)18-15(24)19-14(16)23/h2-3,6,12H,4-5,7-8,17H2,1H3,(H2,18,19,22,23,24)
InChIKey 
OCFXTFSAEODUHM-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)