Ligand profile

CHEMBL1706858

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₃N₃OS₂
pchembl 6.00 ~1.0 µM
Mol. weight 315.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1706858
UniProt (similar protein)
P27695
pchembl
6.000 (~1.0 µM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.42 Da
LogP (Crippen) 3.59
H-bond donors 2
H-bond acceptors 5
TPSA 54.02 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.20
Formula C₁₅H₁₃N₃OS₂

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 54.0
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.4
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2
InChI 
InChI=1S/C15H13N3OS2/c1-8(19)17-14-13(9-6-16-7-12(9)21-14)15-18-10-4-2-3-5-11(10)20-15/h2-5,16H,6-7H2,1H3,(H,17,19)
InChIKey 
MODNMLYGANOZDZ-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
Active
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)