Ligand profile

CHEMBL6040834

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₁₈H₂₀F₆N₂O₅S

pchembl 9.59 ~0.3 nM

Mol. weight 490.42 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6040834
UniProt (similar protein): Q99685
pchembl: 9.590 (~0.3 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.42 Da

LogP (Crippen) 3.17

H-bond donors 0

H-bond acceptors 5

TPSA 76.15 Å²

Rotatable bonds 3

Aromatic rings 1 / 3

Heavy atoms 32

Fraction sp³ C 0.61

Formula C₁₈H₂₀F₆N₂O₅S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 76.2
−1 ≤ LogP ≤ 5 3.17

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 490.4
LogP ≤ 5 3.17
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 76.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2

InChI

InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)25-8-6-16(7-9-25)12-26(10-11-30-16)32(28,29)13-4-2-1-3-5-13/h1-5,14H,6-12H2

InChIKey

QEIRKJVKBPWBIP-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
Activity: 984212
Binding sites: PF12146

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL6040834 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6040834”) →

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)