Ligand profile

CHEMBL6036379

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₂H₂₅F₃N₂O₃
pchembl 9.22 ~0.6 nM
Mol. weight 422.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6036379
UniProt (similar protein)
Q99685
pchembl
9.220 (~0.6 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.45 Da
LogP (Crippen) 3.87
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 4
Aromatic rings 1 / 5
Heavy atoms 30
Fraction sp³ C 0.64
Formula C₂₂H₂₅F₃N₂O₃

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 58.6
  • −1 ≤ LogP ≤ 5 3.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.4
  • LogP ≤ 5 3.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2cccc(C3(C(F)(F)F)CC3)c2)C1
InChI 
InChI=1S/C22H25F3N2O3/c1-27(18(28)15-10-20(11-15)12-30-19(29)26-20)17-8-14(9-17)13-3-2-4-16(7-13)21(5-6-21)22(23,24)25/h2-4,7,14-15,17H,5-6,8-12H2,1H3,(H,26,29)/t14-,15-,17+,20+
InChIKey 
LUGMZGGZUQVXMF-ZMFVDXAXSA-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
Activity
1226501
Binding sites
PF12146

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_01723.

PDB 7

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)