Ligand profile

ZINC87437

Virtual-screening candidate from ZINC.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₅N₃O₂S₂
Tanimoto 0.86
Mol. weight 333.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87437
UniProt (similar protein)
P27695
Tanimoto
0.857
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.44 Da
LogP (Crippen) 3.31
H-bond donors 1
H-bond acceptors 6
TPSA 68.02 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.27
Formula C₁₅H₁₅N₃O₂S₂

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 68.0
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.4
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1sc2ncnc(SCC(=O)NCc3ccco3)c2c1C
InChI 
InChI=1S/C15H15N3O2S2/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-7-12(19)16-6-11-4-3-5-20-11/h3-5,8H,6-7H2,1-2H3,(H,16,19)
InChIKey 
TXNULLHLEMKCAG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1386676
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)