Ligand profile

ZINC2382315438

Virtual-screening candidate from ZINC.

Bound to: KP13_18328 — aminoglycoside adenylyltransferase

Via homolog UniProt Q8ZPX9 Formula C₁₄H₂₈N₆O₈
Tanimoto 0.60
Mol. weight 408.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382315438
UniProt (similar protein)
Q8ZPX9
Tanimoto
0.600
Target protein
KP13_18328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.41 Da
LogP (Crippen) -6.00
H-bond donors 12
H-bond acceptors 10
TPSA 263.64 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 28
Fraction sp³ C 0.86
Formula C₁₄H₂₈N₆O₈

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 263.6
  • −1 ≤ LogP ≤ 5 -6.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 408.4
  • LogP ≤ 5 -6.00
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 263.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]2NC(=N)N)[C@H](O)[C@@]1(O)CO
InChI 
InChI=1S/C14H28N6O8/c1-3-14(26,2-21)10(25)11(27-3)28-9-5(20-13(17)18)6(22)4(19-12(15)16)7(23)8(9)24/h3-11,21-26H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)/t3-,4-,5+,6-,7+,8-,9-,10-,11-,14+/m0/s1
InChIKey 
ACTKLUZDHCNOLG-IJJDTDNZSA-N

Provenance

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

Method
LigQ nearest_k
Query
71R
Homolog
Q8ZPX9

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)