Ligand profile

CHEMBL6029674

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₈N₂O₃
pchembl 9.68 ~0.2 nM
Mol. weight 380.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6029674
UniProt (similar protein)
Q99685
pchembl
9.680 (~0.2 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) 3.55
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 3.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.5
  • LogP ≤ 5 3.55
  • 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 
O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4cccc(C5CCC5)c4)C3)C1)C2
InChI 
InChI=1S/C23H28N2O3/c26-20(19-10-23(11-19)14-28-21(27)24-23)25-12-22(13-25)8-18(9-22)17-6-2-5-16(7-17)15-3-1-4-15/h2,5-7,15,18-19H,1,3-4,8-14H2,(H,24,27)/t19-,23+
InChIKey 
IMIXVRYWFWZASY-OKDJAKQTSA-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
1226202
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)