Ligand profile

CHEMBL219142

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₂H₂₉F₃N₄O₂
pchembl 8.22 ~6.0 nM
Mol. weight 438.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL219142
UniProt (similar protein)
P16232
pchembl
8.220 (~6.0 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.49 Da
LogP (Crippen) 2.28
H-bond donors 2
H-bond acceptors 5
TPSA 68.70 Ų
Rotatable bonds 4
Aromatic rings 1 / 6
Heavy atoms 31
Fraction sp³ C 0.73
Formula C₂₂H₂₉F₃N₄O₂

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 68.7
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 68.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChI 
InChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)/t14?,15?,16?,20-,21-
InChIKey 
PSFYSFYPFBYYCS-VWPUDVFHSA-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)