Ligand profile

XP7

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog PDB 7l4u UniProt Q99685 Formula C₁₉H₂₄ClFN₂O₃
Mol. weight 382.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XP7
PDB
7l4u
UniProt (similar protein)
Q99685
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.86 Da
LogP (Crippen) 3.16
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.58
Formula C₁₉H₂₄ClFN₂O₃

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 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.9
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3
InChI 
InChI=1S/C19H24ClFN2O3/c20-16-11-14(21)1-4-17(16)26-12-13-7-9-23(10-8-13)19(25)6-3-15-2-5-18(24)22-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,22,24)/t15-/m0/s1
InChIKey 
AKWBGFHQJGRBNZ-HNNXBMFYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
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 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)