Ligand profile

CHEMBL5930021

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₁₈H₂₆F₆N₂O₄

pchembl 9.18 ~0.7 nM

Mol. weight 448.40 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5930021
UniProt (similar protein): Q99685
pchembl: 9.180 (~0.7 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.40 Da

LogP (Crippen) 3.74

H-bond donors 0

H-bond acceptors 4

TPSA 59.08 Å²

Rotatable bonds 2

Aromatic rings 0 / 2

Heavy atoms 30

Fraction sp³ C 0.89

Formula C₁₈H₂₆F₆N₂O₄

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 59.1
−1 ≤ LogP ≤ 5 3.74

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 448.4
LogP ≤ 5 3.74
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 59.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1

InChI

InChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3

InChIKey

YCJVVNWGXWNEKV-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: 984314
Binding sites: PF12146

External resources

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

ChEMBL ChEMBL compound CHEMBL5930021 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5930021”) →

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)