Ligand profile

CHEMBL6043445

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₃₆N₂O₃
pchembl 9.96 ~0.1 nM
Mol. weight 424.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6043445
UniProt (similar protein)
Q99685
pchembl
9.960 (~0.1 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.59 Da
LogP (Crippen) 4.75
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 2
Aromatic rings 1 / 5
Heavy atoms 31
Fraction sp³ C 0.69
Formula C₂₆H₃₆N₂O₃

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 58.6
  • −1 ≤ LogP ≤ 5 4.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.6
  • LogP ≤ 5 4.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(C2CCC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC3)C2)cc1
InChI 
InChI=1S/C26H36N2O3/c1-24(2,3)21-6-4-18(5-7-21)19-8-9-25(14-19)10-12-28(13-11-25)22(29)20-15-26(16-20)17-31-23(30)27-26/h4-7,19-20H,8-17H2,1-3H3,(H,27,30)/t19?,20-,26+
InChIKey 
GVKKNVRUAUAODK-QZMGZRHFSA-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
1226187
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)