Ligand profile

ZINC65740892

Virtual-screening candidate from ZINC.

Bound to: VK055_4030 — DNA topoisomerase IV, B subunit

Via homolog UniProt Q59961 Formula C₂₂H₂₆FN₃O₄
Tanimoto 0.83
Mol. weight 415.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65740892
UniProt (similar protein)
Q59961
Tanimoto
0.833
Target protein
VK055_4030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.47 Da
LogP (Crippen) 2.76
H-bond donors 2
H-bond acceptors 6
TPSA 83.80 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.55
Formula C₂₂H₂₆FN₃O₄

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 83.8
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.5
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI 
InChI=1S/C22H26FN3O4/c1-2-30-21-18-14(20(27)15(22(28)29)10-26(18)13-5-6-13)8-16(23)19(21)25-9-12-4-3-7-24-17(12)11-25/h8,10,12-13,17,24H,2-7,9,11H2,1H3,(H,28,29)/t12-,17+/m0/s1
InChIKey 
BFYROJNBHUWYDU-YVEFUNNKSA-N

Provenance

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

Method
LigQ nearest_k
Query
MFX
Homolog
Q59961

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_4030.

PDB 20

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

Ligand PDB entry

ChEMBL 18

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)