Ligand profile

1UV

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_4030 — DNA topoisomerase IV, B subunit

Via homolog PDB 4kpf UniProt Q59961 Formula C₁₉H₂₀FN₃O₄
Mol. weight 373.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1UV
PDB
4kpf
UniProt (similar protein)
Q59961
Target protein
VK055_4030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.38 Da
LogP (Crippen) 1.61
H-bond donors 2
H-bond acceptors 6
TPSA 97.79 Ų
Rotatable bonds 2
Aromatic rings 2 / 5
Heavy atoms 27
Fraction sp³ C 0.47
Formula C₁₉H₂₀FN₃O₄

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 97.8
  • −1 ≤ LogP ≤ 5 1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 1.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 97.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c2c(c3c(c1F)N4CC[C@H]([C@H]4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5
InChI 
InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1
InChIKey 
DXDXKLSOWWPCNV-HUUCEWRRSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00521' 'PF01751

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 19

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)