Ligand profile

CHEMBL1525544

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₇H₁₉N₅O₃S
pchembl 6.75 ~177.8 nM
Mol. weight 373.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1525544
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 373.44 Da
LogP (Crippen) 1.82
H-bond donors 4
H-bond acceptors 5
TPSA 102.90 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.18
Formula C₁₇H₁₉N₅O₃S

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 102.9
  • −1 ≤ LogP ≤ 5 1.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 1.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCN1C(=O)NC(=O)/C(=C(/CC)NN=C(S)Nc2ccccc2)C1=O
InChI 
InChI=1S/C17H19N5O3S/c1-3-10-22-15(24)13(14(23)19-17(22)25)12(4-2)20-21-16(26)18-11-8-6-5-7-9-11/h3,5-9,20H,1,4,10H2,2H3,(H2,18,21,26)(H,19,23,25)/b13-12+
InChIKey 
VZUVHVQZSXIWCL-OUKQBFOZSA-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)