Ligand profile

CHEMBL5618723

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₅H₂₉F₆N₇O
pchembl 10.22 ~0.1 nM
Mol. weight 557.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5618723
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 557.54 Da
LogP (Crippen) 4.64
H-bond donors 0
H-bond acceptors 6
TPSA 72.08 Ų
Rotatable bonds 5
Aromatic rings 2 / 7
Heavy atoms 39
Fraction sp³ C 0.76
Formula C₂₅H₂₉F₆N₇O

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 72.1
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 557.5
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 72.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CC2(CC(Cc3cc(C(F)(F)F)nn3CC(F)(F)F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChI 
InChI=1S/C25H29F6N7O/c26-24(27,28)13-37-17(4-19(33-37)25(29,30)31)3-15-5-22(6-15)9-35(10-22)21(39)36-11-23(12-36)7-18(8-23)38-14-32-20(34-38)16-1-2-16/h4,14-16,18H,1-3,5-13H2
InChIKey 
FPOJUDNFXOGSCF-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)