Ligand profile

CHEMBL2436579

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₂₃H₂₅F₃N₄O₄

pchembl 9.70 ~0.2 nM

Mol. weight 478.47 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2436579
UniProt (similar protein): P34913
pchembl: 9.700 (~0.2 nM)
Target protein: KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.47 Da

LogP (Crippen) 4.61

H-bond donors 1

H-bond acceptors 5

TPSA 87.91 Å²

Rotatable bonds 4

Aromatic rings 2 / 5

Heavy atoms 34

Fraction sp³ C 0.52

Formula C₂₃H₂₅F₃N₄O₄

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 87.9
−1 ≤ LogP ≤ 5 4.61

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 478.5
LogP ≤ 5 4.61
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 87.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1

InChI

InChI=1S/C23H25F3N4O4/c24-23(25,26)33-17-5-3-16(4-6-17)28-21(32)30-12-9-22(14-30)7-10-29(11-8-22)20(31)18-13-27-34-19(18)15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,28,32)

InChIKey

ZKOGFOSBZNGZPA-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: PF00561

External resources

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

ChEMBL ChEMBL compound CHEMBL2436579 →
UniProt UniProt P34913 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2436579”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00619.

PDB 104

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

Ligand PDB entry

ChEMBL 99

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)