Ligand profile

CHEMBL5971486

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₂₁F₃N₄O
pchembl 9.37 ~0.4 nM
Mol. weight 462.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5971486
UniProt (similar protein)
Q99685
pchembl
9.370 (~0.4 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.48 Da
LogP (Crippen) 5.34
H-bond donors 0
H-bond acceptors 4
TPSA 51.02 Ų
Rotatable bonds 2
Aromatic rings 4 / 6
Heavy atoms 34
Fraction sp³ C 0.27
Formula C₂₆H₂₁F₃N₄O

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 51.0
  • −1 ≤ LogP ≤ 5 5.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 462.5
  • LogP ≤ 5 5.34
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 51.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1nccc2ccccc12
InChI 
InChI=1S/C26H21F3N4O/c1-32-25(15-11-19(27)22(29)20(28)12-15)18-13-16-6-4-8-21(23(18)31-32)33(16)26(34)24-17-7-3-2-5-14(17)9-10-30-24/h2-3,5,7,9-12,16,21H,4,6,8,13H2,1H3/t16-,21+/m0/s1
InChIKey 
VQRZWEUKUSGDAT-HRAATJIYSA-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
1264912
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)