Ligand profile

ZINC239173745

Virtual-screening candidate from ZINC.

Bound to: KP13_18328 — aminoglycoside adenylyltransferase

Via homolog UniProt Q8ZPX9 Formula C₂₁H₄₁N₇O₁₂
Tanimoto 0.66
Mol. weight 583.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239173745
UniProt (similar protein)
Q8ZPX9
Tanimoto
0.662
Target protein
KP13_18328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 583.60 Da
LogP (Crippen) -7.34
H-bond donors 14
H-bond acceptors 15
TPSA 323.59 Ų
Rotatable bonds 9
Aromatic rings 0 / 3
Heavy atoms 40
Fraction sp³ C 0.90
Formula C₂₁H₄₁N₇O₁₂

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 323.6
  • −1 ≤ LogP ≤ 5 -7.34
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 583.6
  • LogP ≤ 5 -7.34
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 323.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C@@H]1[C@H](O[C@H]2O[C@@H](C)[C@](O)(OC)[C@@H]2O[C@H]2[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C21H41N7O12/c1-5-21(35,36-3)16(18(37-5)40-17-9(26-2)13(33)10(30)6(4-29)38-17)39-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,4H2,1-3H3,(H4,22,23,27)(H4,24,25,28)/t5-,6+,7+,8-,9-,10-,11+,12+,13+,14+,15-,16+,17-,18+,21-/m0/s1
InChIKey 
OOKVCCDFQPOLCN-WMYQCFTNSA-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)