Ligand profile

F4P

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

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog PDB 3jwe UniProt Q99685 Formula C₂₀H₁₉F₂N₅O
Mol. weight 383.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F4P
PDB
3jwe
UniProt (similar protein)
Q99685
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.40 Da
LogP (Crippen) 2.93
H-bond donors 0
H-bond acceptors 5
TPSA 54.26 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.25
Formula C₂₀H₁₉F₂N₅O

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 54.3
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.4
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F
InChI 
InChI=1S/C20H19F2N5O/c21-17-5-1-15(2-6-17)19(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)20(28)27-14-23-13-24-27/h1-8,13-14,19H,9-12H2
InChIKey 
UIOVHJYJUUSVIG-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
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)