Ligand profile

ZINC1605633

Virtual-screening candidate from ZINC.

Bound to: KP13_03898 — Gamma-glutamylputrescine oxidoreductase

Via homolog UniProt Q63342 Formula C₁₉H₂₄N₈O₅
Tanimoto 0.54
Mol. weight 444.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1605633
UniProt (similar protein)
Q63342
Tanimoto
0.538
Target protein
KP13_03898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.45 Da
LogP (Crippen) -1.44
H-bond donors 8
H-bond acceptors 10
TPSA 216.55 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 32
Fraction sp³ C 0.32
Formula C₁₉H₂₄N₈O₅

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 216.5
  • −1 ≤ LogP ≤ 5 -1.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 444.5
  • LogP ≤ 5 -1.44
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 216.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC1=NC(N)=C2N[C@@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN=C2N1
InChI 
InChI=1S/C19H24N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,11-12,22,24H,5-8H2,(H,25,30)(H,28,29)(H,31,32)(H5,20,21,23,26,27)/t11-,12-/m0/s1
InChIKey 
IQOVRBYGMACLKN-RYUDHWBXSA-N

Provenance

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

Method
LigQ nearest_k
Query
THG
Homolog
Q63342

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_03898.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)