Ligand profile

CHEMBL5941658

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₃₆N₂O₂
pchembl 10.09 ~0.1 nM
Mol. weight 408.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5941658
UniProt (similar protein)
Q99685
pchembl
10.090 (~0.1 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.59 Da
LogP (Crippen) 4.53
H-bond donors 1
H-bond acceptors 2
TPSA 49.41 Ų
Rotatable bonds 2
Aromatic rings 1 / 5
Heavy atoms 30
Fraction sp³ C 0.69
Formula C₂₆H₃₆N₂O₂

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

  • TPSA ≤ 90 Ų 49.4
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.6
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(CCC(=O)N5)C4)CC3)C2)c1
InChI 
InChI=1S/C26H36N2O2/c1-24(2,3)21-6-4-5-18(13-21)19-14-25(15-19)9-11-28(12-10-25)23(30)20-16-26(17-20)8-7-22(29)27-26/h4-6,13,19-20H,7-12,14-17H2,1-3H3,(H,27,29)/t20-,26+
InChIKey 
MTCYAIABSYOUSH-ZVWHWTBFSA-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
1226140
Binding sites
PF12146

External resources

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

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)