Ligand profile

CHEMBL4531900

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt P0AES4 Formula C₂₅H₂₆N₄O₂

pchembl 6.30 ~501.2 nM

Mol. weight 414.51 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4531900
UniProt (similar protein): P0AES4
pchembl: 6.300 (~501.2 nM)
Target protein: KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.51 Da

LogP (Crippen) 3.97

H-bond donors 1

H-bond acceptors 6

TPSA 61.61 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 31

Fraction sp³ C 0.28

Formula C₂₅H₂₆N₄O₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 61.6
−1 ≤ LogP ≤ 5 3.97

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 414.5
LogP ≤ 5 3.97
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 61.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1

InChI

InChI=1S/C25H26N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-4,6-10,12,18,26H,5,11,13-17H2

InChIKey

HXMFOKMPLQPBHW-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Curation: pdb_similarity_tanimoto
Binding sites: PF00521

External resources

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

ChEMBL ChEMBL compound CHEMBL4531900 →
UniProt UniProt P0AES4 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4531900”) →

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)