Ligand profile

CHEMBL217917

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₂H₂₉FN₂O₃
pchembl 7.28 ~52.5 nM
Mol. weight 388.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL217917
UniProt (similar protein)
P16232
pchembl
7.280 (~52.5 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.48 Da
LogP (Crippen) 2.33
H-bond donors 2
H-bond acceptors 4
TPSA 61.80 Ų
Rotatable bonds 5
Aromatic rings 1 / 6
Heavy atoms 28
Fraction sp³ C 0.68
Formula C₂₂H₂₉FN₂O₃

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 61.8
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.5
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2ccccc2F)C1
InChI 
InChI=1S/C22H29FN2O3/c1-13(25-11-17(12-25)28-19-5-3-2-4-18(19)23)21(26)24-20-15-6-14-7-16(20)10-22(27,8-14)9-15/h2-5,13-17,20,27H,6-12H2,1H3,(H,24,26)/t13?,14?,15?,16?,20-,22-
InChIKey 
XNSQYEZFDGACIR-CXAITDPASA-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)