Ligand profile

CHEMBL5619084

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₅H₃₃N₇O

pchembl 10.10 ~0.1 nM

Mol. weight 447.59 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5619084
UniProt (similar protein): Q99685
pchembl: 10.100 (~0.1 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.59 Da

LogP (Crippen) 3.47

H-bond donors 1

H-bond acceptors 5

TPSA 82.94 Å²

Rotatable bonds 5

Aromatic rings 2 / 8

Heavy atoms 33

Fraction sp³ C 0.76

Formula C₂₅H₃₃N₇O

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 82.9
−1 ≤ LogP ≤ 5 3.47

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 447.6
LogP ≤ 5 3.47
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 82.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(N1CC2(CC(Cc3cc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1

InChI

InChI=1S/C25H33N7O/c33-23(31-13-25(14-31)9-20(10-25)32-15-26-22(29-32)18-3-4-18)30-11-24(12-30)7-16(8-24)5-19-6-21(28-27-19)17-1-2-17/h6,15-18,20H,1-5,7-14H2,(H,27,28)

InChIKey

YBWTXFNHPBAHIR-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 CHEMBL5619084 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5619084”) →

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)