Ligand profile

ZINC62065644

Virtual-screening candidate from ZINC.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt O94762 Formula C₁₁H₂₀N₂O₃
Tanimoto 0.80
Mol. weight 228.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC62065644
UniProt (similar protein)
O94762
Tanimoto
0.800
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.29 Da
LogP (Crippen) 0.64
H-bond donors 2
H-bond acceptors 3
TPSA 59.59 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.91
Formula C₁₁H₂₀N₂O₃

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 59.6
  • −1 ≤ LogP ≤ 5 0.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 0.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 59.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC[C@H]1CCCO1)NC1CCOCC1
InChI 
InChI=1S/C11H20N2O3/c14-11(12-8-10-2-1-5-16-10)13-9-3-6-15-7-4-9/h9-10H,1-8H2,(H2,12,13,14)/t10-/m1/s1
InChIKey 
VTGKAFGDFDPUIU-SNVBAGLBSA-N

Provenance

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

Method
LigQ nearest_k
Query
6SV
Homolog
O94762

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01719.

PDB 4

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

Ligand PDB entry

ChEMBL 24

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)