Ligand profile

CHEMBL6030416

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₂H₂₅F₃N₂O₄
pchembl 10.03 ~0.1 nM
Mol. weight 438.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6030416
UniProt (similar protein)
Q99685
pchembl
10.030 (~0.1 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.45 Da
LogP (Crippen) 3.96
H-bond donors 1
H-bond acceptors 4
TPSA 67.87 Ų
Rotatable bonds 3
Aromatic rings 1 / 5
Heavy atoms 31
Fraction sp³ C 0.64
Formula C₂₂H₂₅F₃N₂O₄

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 67.9
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.4
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CC1)CC(c1cccc(OC(F)(F)F)c1)C3)C2
InChI 
InChI=1S/C22H25F3N2O4/c23-22(24,25)31-17-3-1-2-14(8-17)15-9-20(10-15)4-6-27(7-5-20)18(28)16-11-21(12-16)13-30-19(29)26-21/h1-3,8,15-16H,4-7,9-13H2,(H,26,29)/t16-,21+
InChIKey 
IJGCJPVHSVKODV-NBEIKUQISA-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
1226138
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)