Ligand profile

CHEMBL4205877

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₃H₂₁N₅O₃
pchembl 6.75 ~177.8 nM
Mol. weight 415.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4205877
UniProt (similar protein)
P27695
pchembl
6.750 (~177.8 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.45 Da
LogP (Crippen) 3.60
H-bond donors 1
H-bond acceptors 8
TPSA 82.67 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.17
Formula C₂₃H₂₁N₅O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 82.7
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.5
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O
InChI 
InChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,26)/b25-15+
InChIKey 
HRKIWEVPYGRBLN-MFKUBSTISA-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
622323
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)