Ligand profile

ZINC34887527

Virtual-screening candidate from ZINC.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₉H₂₃N₃O₄S
Tanimoto 0.85
Mol. weight 389.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34887527
UniProt (similar protein)
P27695
Tanimoto
0.855
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.48 Da
LogP (Crippen) 1.51
H-bond donors 1
H-bond acceptors 5
TPSA 82.86 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.32
Formula C₁₉H₂₃N₃O₄S

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 82.9
  • −1 ≤ LogP ≤ 5 1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.5
  • LogP ≤ 5 1.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 82.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCc1ccco1
InChI 
InChI=1S/C19H23N3O4S/c23-19(20-15-18-7-4-13-26-18)16-21-9-11-22(12-10-21)27(24,25)14-8-17-5-2-1-3-6-17/h1-8,13-14H,9-12,15-16H2,(H,20,23)/b14-8+
InChIKey 
BRJJXVFOZAYICT-RIYZIHGNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1353644
Homolog
P27695

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)