Ligand profile

ZINC2562301

Virtual-screening candidate from ZINC.

Bound to: KP13_00926 — Alkaline-phosphatase-like protein

Via homolog UniProt O69787 Formula C₁₂H₂₄N₂O₃
Tanimoto 0.50
Mol. weight 244.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2562301
UniProt (similar protein)
O69787
Tanimoto
0.500
Target protein
KP13_00926

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.33 Da
LogP (Crippen) 0.98
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₂₄N₂O₃

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 92.4
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O
InChI 
InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10+/m1/s1
InChIKey 
AZLASBBHHSLQDB-BBBLOLIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
LEU
Homolog
O69787

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_00926.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

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)