Ligand profile

CHEMBL4441397

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt P0AFI2 Formula C₂₆H₂₆N₄O₂
pchembl 6.05 ~891.3 nM
Mol. weight 426.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4441397
UniProt (similar protein)
P0AFI2
pchembl
6.050 (~891.3 nM)
Target protein
KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.52 Da
LogP (Crippen) 4.11
H-bond donors 1
H-bond acceptors 6
TPSA 61.61 Ų
Rotatable bonds 4
Aromatic rings 4 / 6
Heavy atoms 32
Fraction sp³ C 0.31
Formula C₂₆H₂₆N₄O₂

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 61.6
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 61.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChI 
InChI=1S/C26H26N4O2/c31-25-17-23(22-7-3-4-8-24(22)32-25)28-19-15-20(16-19)29-11-13-30(14-12-29)26-21-6-2-1-5-18(21)9-10-27-26/h1-10,17,19-20,28H,11-16H2/t19-,20+
InChIKey 
BEOVKUPOSOHJTC-BGYRXZFFSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00521

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 14

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)