Ligand profile

ZINC106362085

Virtual-screening candidate from ZINC.

Bound to: KP13_05165 — Pyridoxamine kinase

Via homolog UniProt Q8K183 Formula C₂₂H₃₃NO₉
Tanimoto 0.76
Mol. weight 455.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC106362085
UniProt (similar protein)
Q8K183
Tanimoto
0.758
Target protein
KP13_05165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.50 Da
LogP (Crippen) 2.11
H-bond donors 2
H-bond acceptors 8
TPSA 129.62 Ų
Rotatable bonds 6
Aromatic rings 0 / 5
Heavy atoms 32
Fraction sp³ C 0.86
Formula C₂₂H₃₃NO₉

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 129.6
  • −1 ≤ LogP ≤ 5 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 2.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 129.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O
InChI 
InChI=1S/C22H33NO9/c1-11-5-6-15-12(2)19(28-17(25)8-7-16(24)23-13(3)18(26)27)29-20-22(15)14(11)9-10-21(4,30-20)31-32-22/h11-15,19-20H,5-10H2,1-4H3,(H,23,24)(H,26,27)/t11-,12-,13-,14+,15+,19-,20-,21+,22-/m1/s1
InChIKey 
XOGLLGHDZUIKHM-YRVBIOPVSA-N

Provenance

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

Method
LigQ nearest_k
Query
D95
Homolog
Q8K183

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_05165.

PDB 13

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

Ligand PDB entry

ChEMBL 5

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)