Ligand profile

CHEMBL5806570

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₉F₃N₂O₃
pchembl 9.64 ~0.2 nM
Mol. weight 450.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5806570
UniProt (similar protein)
Q99685
pchembl
9.640 (~0.2 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.50 Da
LogP (Crippen) 4.86
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 2
Aromatic rings 1 / 5
Heavy atoms 32
Fraction sp³ C 0.67
Formula C₂₄H₂₉F₃N₂O₃

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 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1OC(=O)N[C@]12C[C@@H](C(=O)N1CCC3(CCC(c4ccc(C(F)(F)F)cc4)C3)CC1)C2
InChI 
InChI=1S/C24H29F3N2O3/c1-15-23(28-21(31)32-15)13-18(14-23)20(30)29-10-8-22(9-11-29)7-6-17(12-22)16-2-4-19(5-3-16)24(25,26)27/h2-5,15,17-18H,6-14H2,1H3,(H,28,31)/t15?,17?,18-,23+
InChIKey 
RPFFFPFZRPWWLF-NOJNKIESSA-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
1226169
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)