Ligand profile

CHEMBL2391969

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₂H₂₂F₅N₅O
pchembl 8.35 ~4.5 nM
Mol. weight 467.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2391969
UniProt (similar protein)
P16232
pchembl
8.350 (~4.5 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.44 Da
LogP (Crippen) 5.54
H-bond donors 0
H-bond acceptors 6
TPSA 69.63 Ų
Rotatable bonds 4
Aromatic rings 3 / 6
Heavy atoms 33
Fraction sp³ C 0.55
Formula C₂₂H₂₂F₅N₅O

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 69.6
  • −1 ≤ LogP ≤ 5 5.54
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.4
  • LogP ≤ 5 5.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2
InChI 
InChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3
InChIKey 
AHAIJYTWSYJSSZ-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
Binding sites
PF00106

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_04562.

PDB 2

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)