Ligand profile

ZINC16663542

Virtual-screening candidate from ZINC.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₄H₁₈N₂O
Tanimoto 0.86
Mol. weight 230.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16663542
UniProt (similar protein)
P27695
Tanimoto
0.865
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.31 Da
LogP (Crippen) 2.97
H-bond donors 0
H-bond acceptors 3
TPSA 27.05 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₄H₁₈N₂O

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 27.1
  • −1 ≤ LogP ≤ 5 2.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 2.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 27.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)c(OCCCn2ccnc2)c1
InChI 
InChI=1S/C14H18N2O/c1-12-4-5-13(2)14(10-12)17-9-3-7-16-8-6-15-11-16/h4-6,8,10-11H,3,7,9H2,1-2H3
InChIKey 
HHPOMGUEFHJYRT-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
CHEMBL1585532
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)