Ligand profile

ZINC40433867

Virtual-screening candidate from ZINC.

Bound to: KP13_18328 — aminoglycoside adenylyltransferase

Via homolog UniProt Q07448 Formula C₁₄H₂₄N₂O₆
Tanimoto 0.50
Mol. weight 316.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40433867
UniProt (similar protein)
Q07448
Tanimoto
0.500
Target protein
KP13_18328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.35 Da
LogP (Crippen) -2.25
H-bond donors 4
H-bond acceptors 8
TPSA 109.28 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 22
Fraction sp³ C 0.93
Formula C₁₄H₂₄N₂O₆

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 109.3
  • −1 ≤ LogP ≤ 5 -2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 -2.25
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 109.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@H]3O[C@H]12
InChI 
InChI=1S/C14H24N2O6/c1-5-4-6(17)11-14(20-5)22-13-10(19)7(15-2)9(18)8(16-3)12(13)21-11/h5,7-16,18-19H,4H2,1-3H3/t5-,7-,8+,9+,10+,11+,12-,13-,14+/m1/s1
InChIKey 
WYDCYRGFCWWEMG-CXOBTJQLSA-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)