Ligand profile

ZINC13944850

Virtual-screening candidate from ZINC.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₁H₁₉F₂N₃O₂
Tanimoto 0.86
Mol. weight 383.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13944850
UniProt (similar protein)
Q99685
Tanimoto
0.862
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.40 Da
LogP (Crippen) 3.48
H-bond donors 2
H-bond acceptors 2
TPSA 65.20 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.24
Formula C₂₁H₁₉F₂N₃O₂

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 65.2
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.4
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1
InChI 
InChI=1S/C21H19F2N3O2/c22-15-1-4-17(5-2-15)25-21(28)14-9-20(27)26(12-14)8-7-13-11-24-19-6-3-16(23)10-18(13)19/h1-6,10-11,14,24H,7-9,12H2,(H,25,28)/t14-/m0/s1
InChIKey 
TWJDTUFWWIPRLV-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3318317
Homolog
Q99685

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)