Ligand profile

CHEMBL6034498

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₃₆N₂O₄
pchembl 9.40 ~0.4 nM
Mol. weight 440.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6034498
UniProt (similar protein)
Q99685
pchembl
9.400 (~0.4 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.58 Da
LogP (Crippen) 4.37
H-bond donors 1
H-bond acceptors 4
TPSA 67.87 Ų
Rotatable bonds 3
Aromatic rings 1 / 5
Heavy atoms 32
Fraction sp³ C 0.69
Formula C₂₆H₃₆N₂O₄

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 67.9
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.6
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)CC2)C1
InChI 
InChI=1S/C26H36N2O4/c1-24(2,3)19-5-6-21(31-4)20(11-19)17-12-25(13-17)7-9-28(10-8-25)22(29)18-14-26(15-18)16-32-23(30)27-26/h5-6,11,17-18H,7-10,12-16H2,1-4H3,(H,27,30)/t18-,26+
InChIKey 
DEDDBTFDQMGBJK-SKUGRUHMSA-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
1226156
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)