Ligand profile

ZINC13944960

Virtual-screening candidate from ZINC.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₆FN₃O₅
Tanimoto 0.80
Mol. weight 455.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13944960
UniProt (similar protein)
Q99685
Tanimoto
0.800
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.49 Da
LogP (Crippen) 3.36
H-bond donors 2
H-bond acceptors 5
TPSA 92.89 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.33
Formula C₂₄H₂₆FN₃O₅

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 92.9
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 92.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc(OC)c1OC
InChI 
InChI=1S/C24H26FN3O5/c1-31-20-10-17(11-21(32-2)23(20)33-3)27-24(30)15-8-22(29)28(13-15)7-6-14-12-26-19-5-4-16(25)9-18(14)19/h4-5,9-12,15,26H,6-8,13H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKey 
UQVYXPLJYOYEIX-HNNXBMFYSA-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)