Ligand profile

CHEMBL1611306

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₀H₁₈N₂OS
pchembl 8.60 ~2.5 nM
Mol. weight 334.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1611306
UniProt (similar protein)
P27695
pchembl
8.600 (~2.5 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.44 Da
LogP (Crippen) 4.76
H-bond donors 0
H-bond acceptors 4
TPSA 24.83 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 24
Fraction sp³ C 0.15
Formula C₂₀H₁₈N₂OS

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 24.8
  • −1 ≤ LogP ≤ 5 4.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 4.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 24.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
InChI 
InChI=1S/C20H18N2OS/c1-23-18-11-6-5-10-16(18)17-14-22(15-8-3-2-4-9-15)21-20(17)19-12-7-13-24-19/h2-13,17H,14H2,1H3
InChIKey 
KTKQHVZUOQDOQQ-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
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)