Ligand profile

ZINC198557555

Virtual-screening candidate from ZINC.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₃H₁₉FN₆O
Tanimoto 0.81
Mol. weight 414.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC198557555
UniProt (similar protein)
P55072
Tanimoto
0.807
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.44 Da
LogP (Crippen) 4.31
H-bond donors 2
H-bond acceptors 7
TPSA 90.88 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 31
Fraction sp³ C 0.09
Formula C₂₃H₁₉FN₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 90.9
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 414.4
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(F)cccc43)nc12
InChI 
InChI=1S/C23H19FN6O/c1-31-18-12-5-9-15-19(18)28-23(29-21(15)26-13-14-7-3-2-4-8-14)30-17-11-6-10-16(24)20(17)27-22(30)25/h2-12H,13H2,1H3,(H2,25,27)(H,26,28,29)
InChIKey 
AMRVSULLIBJBGJ-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
CHEMBL3746912
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)