Ligand profile

CHEMBL5620200

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₈F₃N₇O₃S
pchembl 10.22 ~0.1 nM
Mol. weight 539.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5620200
UniProt (similar protein)
Q99685
pchembl
10.220 (~0.1 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 539.58 Da
LogP (Crippen) 2.81
H-bond donors 0
H-bond acceptors 8
TPSA 106.22 Ų
Rotatable bonds 5
Aromatic rings 2 / 7
Heavy atoms 37
Fraction sp³ C 0.74
Formula C₂₃H₂₈F₃N₇O₃S

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 106.2
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 539.6
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CC2(CC(Cn3cc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChI 
InChI=1S/C23H28F3N7O3S/c24-23(25,26)37(35,36)18-7-28-32(9-18)8-15-3-21(4-15)10-30(11-21)20(34)31-12-22(13-31)5-17(6-22)33-14-27-19(29-33)16-1-2-16/h7,9,14-17H,1-6,8,10-13H2
InChIKey 
GORSUOZXMFXSID-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
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)