Ligand profile

ZINC13944895

Virtual-screening candidate from ZINC.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₃H₂₄FN₃O₂
Tanimoto 0.81
Mol. weight 393.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13944895
UniProt (similar protein)
Q99685
Tanimoto
0.810
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.46 Da
LogP (Crippen) 3.90
H-bond donors 2
H-bond acceptors 2
TPSA 65.20 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.30
Formula C₂₃H₂₄FN₃O₂

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 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 393.5
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1
InChI 
InChI=1S/C23H24FN3O2/c1-2-15-3-6-19(7-4-15)26-23(29)17-11-22(28)27(14-17)10-9-16-13-25-21-8-5-18(24)12-20(16)21/h3-8,12-13,17,25H,2,9-11,14H2,1H3,(H,26,29)/t17-/m1/s1
InChIKey 
ALMBZWBZCKGDKI-QGZVFWFLSA-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)