Ligand profile

ZINC22036805

Virtual-screening candidate from ZINC.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₁H₂₄F₂N₄O₂
Tanimoto 0.91
Mol. weight 402.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22036805
UniProt (similar protein)
P55072
Tanimoto
0.906
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.45 Da
LogP (Crippen) 2.55
H-bond donors 2
H-bond acceptors 4
TPSA 64.68 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₂₁H₂₄F₂N₄O₂

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 64.7
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.4
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CN1CCCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChI 
InChI=1S/C21H24F2N4O2/c22-16-2-6-18(7-3-16)24-20(28)14-26-10-1-11-27(13-12-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2,(H,24,28)(H,25,29)
InChIKey 
BNOSLQMNBFZDDA-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
EJQ
Homolog
P55072

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_0072.

PDB 9

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)