Ligand profile

CHEMBL5567001

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₇N₃O₆S
pchembl 9.30 ~0.5 nM
Mol. weight 473.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5567001
UniProt (similar protein)
Q99685
pchembl
9.300 (~0.5 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.55 Da
LogP (Crippen) 2.92
H-bond donors 0
H-bond acceptors 7
TPSA 116.05 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.39
Formula C₂₃H₂₇N₃O₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 116.1
  • −1 ≤ LogP ≤ 5 2.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.6
  • LogP ≤ 5 2.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 116.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)C(C)C2)cc1[N+](=O)[O-]
InChI 
InChI=1S/C23H27N3O6S/c1-4-32-22(27)15-33(31)21-9-8-18(13-20(21)26(29)30)23(28)24-10-11-25(17(3)14-24)19-7-5-6-16(2)12-19/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3
InChIKey 
SUAPNVRQFMEDTQ-UHFFFAOYSA-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)