Ligand profile

CHEMBL4097203

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₁₆H₁₁F₈N₃O₂

pchembl 9.74 ~0.2 nM

Mol. weight 429.27 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4097203
UniProt (similar protein): Q99685
pchembl: 9.740 (~0.2 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.27 Da

LogP (Crippen) 4.18

H-bond donors 0

H-bond acceptors 4

TPSA 47.36 Å²

Rotatable bonds 3

Aromatic rings 2 / 3

Heavy atoms 29

Fraction sp³ C 0.38

Formula C₁₆H₁₁F₈N₃O₂

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 47.4
−1 ≤ LogP ≤ 5 4.18

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 429.3
LogP ≤ 5 4.18
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 47.4

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)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1

InChI

InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2

InChIKey

BYEVCAAOJJRMDC-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.

ChEMBL ChEMBL compound CHEMBL4097203 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4097203”) →

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)