Ligand profile

CHEMBL5569248

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₈H₂₄FN₅O₄
pchembl 10.68 ~0.0 nM
Mol. weight 513.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5569248
UniProt (similar protein)
Q99685
pchembl
10.680 (~0.0 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 513.53 Da
LogP (Crippen) 4.10
H-bond donors 0
H-bond acceptors 7
TPSA 89.79 Ų
Rotatable bonds 3
Aromatic rings 4 / 7
Heavy atoms 38
Fraction sp³ C 0.29
Formula C₂₈H₂₄FN₅O₄

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 89.8
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 513.5
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChI 
InChI=1S/C28H24FN5O4/c29-19-8-5-17(6-9-19)25-26(18-7-10-23-24(15-18)38-16-37-23)33(27(25)35)20-11-13-32(14-12-20)28(36)34-22-4-2-1-3-21(22)30-31-34/h1-10,15,20,25-26H,11-14,16H2/t25-,26-/m1/s1
InChIKey 
OCLXYEAGJPJYDU-CLJLJLNGSA-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)