Ligand profile

CHEMBL2436563

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₂₃H₂₂F₅N₃O₂
pchembl 9.52 ~0.3 nM
Mol. weight 467.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2436563
UniProt (similar protein)
P34913
pchembl
9.520 (~0.3 nM)
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.44 Da
LogP (Crippen) 5.14
H-bond donors 1
H-bond acceptors 2
TPSA 52.65 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.39
Formula C₂₃H₂₂F₅N₃O₂

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 52.7
  • −1 ≤ LogP ≤ 5 5.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.4
  • LogP ≤ 5 5.14
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 52.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChI 
InChI=1S/C23H22F5N3O2/c24-17-2-1-3-18(25)19(17)20(32)30-11-8-22(9-12-30)10-13-31(14-22)21(33)29-16-6-4-15(5-7-16)23(26,27)28/h1-7H,8-14H2,(H,29,33)
InChIKey 
KBSLYWMFANXFDE-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.

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)