Ligand profile

CHEMBL4216250

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₆H₂₂N₄O₂
pchembl 6.92 ~120.2 nM
Mol. weight 422.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4216250
UniProt (similar protein)
P27695
pchembl
6.920 (~120.2 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.49 Da
LogP (Crippen) 5.85
H-bond donors 1
H-bond acceptors 6
TPSA 60.67 Ų
Rotatable bonds 4
Aromatic rings 5 / 6
Heavy atoms 32
Fraction sp³ C 0.15
Formula C₂₆H₂₂N₄O₂

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 60.7
  • −1 ≤ LogP ≤ 5 5.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 422.5
  • LogP ≤ 5 5.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c2ccccc2c2cc(/C=N/Nc3cc(C)nc4cc5c(cc34)OCO5)ccc21
InChI 
InChI=1S/C26H22N4O2/c1-3-30-23-7-5-4-6-18(23)19-11-17(8-9-24(19)30)14-27-29-22-10-16(2)28-21-13-26-25(12-20(21)22)31-15-32-26/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
InChIKey 
ZXPGMLVLRGBYBF-MZJWZYIUSA-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
622326
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)