Ligand profile

ZINC13944672

Virtual-screening candidate from ZINC.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₂₇N₃O₃
Tanimoto 0.78
Mol. weight 405.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13944672
UniProt (similar protein)
Q99685
Tanimoto
0.781
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.50 Da
LogP (Crippen) 3.82
H-bond donors 2
H-bond acceptors 3
TPSA 74.43 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.33
Formula C₂₄H₂₇N₃O₃

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 74.4
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.5
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 74.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cc(C)cc(C)c4)CC3=O)c2c1
InChI 
InChI=1S/C24H27N3O3/c1-15-8-16(2)10-19(9-15)26-24(29)18-11-23(28)27(14-18)7-6-17-13-25-22-5-4-20(30-3)12-21(17)22/h4-5,8-10,12-13,18,25H,6-7,11,14H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKey 
QYYLJQJTGZPVII-SFHVURJKSA-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)