Ligand profile

ZINC71404965

Virtual-screening candidate from ZINC.

Bound to: KP13_18328 — aminoglycoside adenylyltransferase

Via homolog UniProt Q07448 Formula C₁₅H₂₆N₂O₆
Tanimoto 0.75
Mol. weight 330.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71404965
UniProt (similar protein)
Q07448
Tanimoto
0.750
Target protein
KP13_18328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.38 Da
LogP (Crippen) -1.94
H-bond donors 5
H-bond acceptors 8
TPSA 112.44 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.87
Formula C₁₅H₂₆N₂O₆

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 112.4
  • −1 ≤ LogP ≤ 5 -1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 -1.94
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 112.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1C[C@@H](C)O[C@H]2O[C@@H]3[C@@H](O)[C@H](NC)[C@H](O)[C@H](NC)[C@H]3O[C@@]12O
InChI 
InChI=1S/C15H26N2O6/c1-6-5-7(2)21-14-15(6,20)23-12-9(17-4)10(18)8(16-3)11(19)13(12)22-14/h7-14,16-20H,1,5H2,2-4H3/t7-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1
InChIKey 
DWKDQRGLLPHQOI-CLQOTAMTSA-N

Provenance

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

Method
LigQ nearest_k
Query
SCM
Homolog
Q07448

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_18328.

PDB 3

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

Ligand PDB entry

ZINC 20

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

Compound Similarity (Tanimoto)