Ligand profile

CHEMBL5929810

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₇H₂₄F₂N₄O₂
pchembl 9.28 ~0.5 nM
Mol. weight 474.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5929810
UniProt (similar protein)
Q99685
pchembl
9.280 (~0.5 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.51 Da
LogP (Crippen) 5.21
H-bond donors 0
H-bond acceptors 5
TPSA 60.25 Ų
Rotatable bonds 3
Aromatic rings 4 / 6
Heavy atoms 35
Fraction sp³ C 0.30
Formula C₂₇H₂₄F₂N₄O₂

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 60.2
  • −1 ≤ LogP ≤ 5 5.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 5.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc12
InChI 
InChI=1S/C27H24F2N4O2/c1-32-26(15-9-17(28)12-18(29)10-15)21-13-19-5-3-7-23(25(21)31-32)33(19)27(34)16-11-20-22(30-14-16)6-4-8-24(20)35-2/h4,6,8-12,14,19,23H,3,5,7,13H2,1-2H3/t19-,23+/m0/s1
InChIKey 
JWHJMTFXNYULJF-WMZHIEFXSA-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
1264770
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)