Ligand profile

ZINC207801987

Virtual-screening candidate from ZINC.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt B0VP98 Formula C₂₁H₂₂F₃N₃O₄
Tanimoto 0.82
Mol. weight 437.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC207801987
UniProt (similar protein)
B0VP98
Tanimoto
0.818
Target protein
KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.42 Da
LogP (Crippen) 2.96
H-bond donors 2
H-bond acceptors 6
TPSA 83.80 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 31
Fraction sp³ C 0.52
Formula C₂₁H₂₂F₃N₃O₄

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 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.4
  • LogP ≤ 5 2.96
  • 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 
O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3C[C@H]4NCCC[C@@H]4C3)c(F)cc2c1=O
InChI 
InChI=1S/C21H22F3N3O4/c22-14-6-12-16(27(11-3-4-11)8-13(18(12)28)20(29)30)19(31-21(23)24)17(14)26-7-10-2-1-5-25-15(10)9-26/h6,8,10-11,15,21,25H,1-5,7,9H2,(H,29,30)/t10-,15-/m1/s1
InChIKey 
KNLARSZRTBDTIA-MEBBXXQBSA-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
B0VP98

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02784.

PDB 23

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

Ligand PDB entry

ChEMBL 15

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)