Ligand profile

CHEMBL5074982

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₈N₂O₃
pchembl 10.62 ~0.0 nM
Mol. weight 380.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5074982
UniProt (similar protein)
Q99685
pchembl
10.620 (~0.0 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.49 Da
LogP (Crippen) 3.12
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 3
Aromatic rings 1 / 6
Heavy atoms 28
Fraction sp³ C 0.65
Formula C₂₃H₂₈N₂O₃

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 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.5
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(c2cccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5)CC3C4)c2)CC1
InChI 
InChI=1S/C23H28N2O3/c1-21(5-6-21)16-3-2-4-17(9-16)23-7-8-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h2-4,9,15,18H,5-8,10-14H2,1H3,(H,24,27)/t15-,18?,22+,23?
InChIKey 
RCONYWFGXWHFGE-QGHRMTQGSA-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.

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)