Ligand profile

ZINC8642279

Virtual-screening candidate from ZINC.

Bound to: KP13_03898 — Gamma-glutamylputrescine oxidoreductase

Via homolog UniProt Q63342 Formula C₁₉H₂₄N₆O₆
Tanimoto 0.55
Mol. weight 432.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8642279
UniProt (similar protein)
Q63342
Tanimoto
0.548
Target protein
KP13_03898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.44 Da
LogP (Crippen) 0.03
H-bond donors 7
H-bond acceptors 8
TPSA 213.52 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₁₉H₂₄N₆O₆

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 213.5
  • −1 ≤ LogP ≤ 5 0.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 432.4
  • LogP ≤ 5 0.03
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 213.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)[nH]1
InChI 
InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
InChIKey 
CPVRCGLCOADOPV-ZDUSSCGKSA-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)