Ligand profile

CHEMBL5620312

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₈F₃N₇O
pchembl 10.22 ~0.1 nM
Mol. weight 475.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5620312
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 475.52 Da
LogP (Crippen) 3.61
H-bond donors 1
H-bond acceptors 5
TPSA 82.94 Ų
Rotatable bonds 4
Aromatic rings 2 / 7
Heavy atoms 34
Fraction sp³ C 0.74
Formula C₂₃H₂₈F₃N₇O

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 82.9
  • −1 ≤ LogP ≤ 5 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 475.5
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CC2(CC(Cc3n[nH]cc3C(F)(F)F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChI 
InChI=1S/C23H28F3N7O/c24-23(25,26)17-8-28-29-18(17)3-14-4-21(5-14)9-31(10-21)20(34)32-11-22(12-32)6-16(7-22)33-13-27-19(30-33)15-1-2-15/h8,13-16H,1-7,9-12H2,(H,28,29)
InChIKey 
KICZZPGQXSVJKA-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)