Ligand profile

CHEMBL6061587

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₁₇H₂₄F₆N₂O₅S
pchembl 9.17 ~0.7 nM
Mol. weight 482.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6061587
UniProt (similar protein)
Q99685
pchembl
9.170 (~0.7 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.44 Da
LogP (Crippen) 2.91
H-bond donors 0
H-bond acceptors 5
TPSA 76.15 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 31
Fraction sp³ C 0.94
Formula C₁₇H₂₄F₆N₂O₅S

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 76.2
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.4
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H]1C[C@H]1S(=O)(=O)N1CCOC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChI 
InChI=1S/C17H24F6N2O5S/c1-2-11-9-12(11)31(27,28)25-7-8-29-15(10-25)3-5-24(6-4-15)14(26)30-13(16(18,19)20)17(21,22)23/h11-13H,2-10H2,1H3/t11-,12+/m0/s1
InChIKey 
ZUAXYXSSFHKKFP-NWDGAFQWSA-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
984264
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)