Ligand profile

CHEMBL5618586

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₃₂F₃N₇O
pchembl 10.40 ~0.0 nM
Mol. weight 515.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5618586
UniProt (similar protein)
Q99685
pchembl
10.400 (~0.0 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 515.58 Da
LogP (Crippen) 4.18
H-bond donors 1
H-bond acceptors 5
TPSA 82.94 Ų
Rotatable bonds 5
Aromatic rings 2 / 8
Heavy atoms 37
Fraction sp³ C 0.77
Formula C₂₆H₃₂F₃N₇O

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 4.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 515.6
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 82.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N1CC2(CC(Cc3cc(C4(C(F)(F)F)CC4)[nH]n3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChI 
InChI=1S/C26H32F3N7O/c27-26(28,29)25(3-4-25)20-6-18(31-32-20)5-16-7-23(8-16)11-34(12-23)22(37)35-13-24(14-35)9-19(10-24)36-15-30-21(33-36)17-1-2-17/h6,15-17,19H,1-5,7-14H2,(H,31,32)
InChIKey 
VQSFWJTWVQYBPA-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)