Ligand profile

CHEMBL5969187

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₂H₁₉N₅O₃
pchembl 6.17 ~676.1 nM
Mol. weight 401.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5969187
UniProt (similar protein)
P27695
pchembl
6.170 (~676.1 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.43 Da
LogP (Crippen) 3.51
H-bond donors 2
H-bond acceptors 7
TPSA 93.53 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.14
Formula C₂₂H₁₉N₅O₃

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 93.5
  • −1 ≤ LogP ≤ 5 3.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.4
  • LogP ≤ 5 3.51
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 93.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3
InChI 
InChI=1S/C22H19N5O3/c1-13-8-19(16-9-20-21(30-12-29-20)10-18(16)24-13)25-23-11-17-14(2)26-27(22(17)28)15-6-4-3-5-7-15/h3-11,26H,12H2,1-2H3,(H,24,25)/b23-11+
InChIKey 
NVUNMXBZMBSWRJ-FOKLQQMPSA-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
622327
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)