Ligand profile

CHEMBL6061710

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₃₂N₄O₃

pchembl 9.46 ~0.3 nM

Mol. weight 412.53 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6061710
UniProt (similar protein): Q99685
pchembl: 9.460 (~0.3 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.53 Da

LogP (Crippen) 3.15

H-bond donors 1

H-bond acceptors 5

TPSA 84.42 Å²

Rotatable bonds 2

Aromatic rings 1 / 5

Heavy atoms 30

Fraction sp³ C 0.74

Formula C₂₃H₃₂N₄O₃

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 84.4
−1 ≤ LogP ≤ 5 3.15

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 412.5
LogP ≤ 5 3.15
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 84.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)c1nccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC3)C2)n1

InChI

InChI=1S/C23H32N4O3/c1-21(2,3)19-24-7-4-17(25-19)15-10-22(11-15)5-8-27(9-6-22)18(28)16-12-23(13-16)14-30-20(29)26-23/h4,7,15-16H,5-6,8-14H2,1-3H3,(H,26,29)/t16-,23+

InChIKey

HHHLCAKNXIBCAE-PAVFIEEWSA-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: 1226164
Binding sites: PF12146

External resources

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

ChEMBL ChEMBL compound CHEMBL6061710 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6061710”) →

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)