Ligand profile

ZINC18044165

Virtual-screening candidate from ZINC.

Bound to: VK055_5051 — exonuclease I, 3' -- 5' specific deoxyribophosphodiesterase

Via homolog UniProt P04995 Formula C₁₃H₁₃Cl₃N₂O
Tanimoto 0.51
Mol. weight 319.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18044165
UniProt (similar protein)
P04995
Tanimoto
0.510
Target protein
VK055_5051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.62 Da
LogP (Crippen) 4.79
H-bond donors 0
H-bond acceptors 2
TPSA 32.67 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.38
Formula C₁₃H₁₃Cl₃N₂O

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 32.7
  • −1 ≤ LogP ≤ 5 4.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.6
  • LogP ≤ 5 4.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 32.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChI 
InChI=1S/C13H13Cl3N2O/c1-13(2,3)10-6-11(19)18(17-10)12-8(15)4-7(14)5-9(12)16/h4-5H,6H2,1-3H3
InChIKey 
XKIYIQZAQZTYDI-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
BBP
Homolog
P04995

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_5051.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)