Ligand profile

ZINC3433909

Virtual-screening candidate from ZINC.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₁₄H₁₈FN₃O₂
Tanimoto 0.81
Mol. weight 279.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3433909
UniProt (similar protein)
P55072
Tanimoto
0.806
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.31 Da
LogP (Crippen) 0.98
H-bond donors 2
H-bond acceptors 3
TPSA 61.44 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.43
Formula C₁₄H₁₈FN₃O₂

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 61.4
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 279.3
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1
InChI 
InChI=1S/C14H18FN3O2/c15-11-3-5-12(6-4-11)17-13(19)9-16-14(20)10-18-7-1-2-8-18/h3-6H,1-2,7-10H2,(H,16,20)(H,17,19)
InChIKey 
BLLVIUMIHOVEIQ-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)