Ligand profile

ZINC4899571

Virtual-screening candidate from ZINC.

Bound to: KP13_15895 — Agmatinase

Via homolog UniProt G7JFU5 Formula C₁₅H₃₂N₆O₄
Tanimoto 0.55
Mol. weight 360.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4899571
UniProt (similar protein)
G7JFU5
Tanimoto
0.548
Target protein
KP13_15895

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.46 Da
LogP (Crippen) -2.42
H-bond donors 7
H-bond acceptors 7
TPSA 199.58 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.80
Formula C₁₅H₃₂N₆O₄

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 199.6
  • −1 ≤ LogP ≤ 5 -2.42
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 -2.42
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 199.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCC[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)O
InChI 
InChI=1S/C15H32N6O4/c16-7-1-4-10(19)13(22)20-11(5-2-8-17)14(23)21-12(15(24)25)6-3-9-18/h10-12H,1-9,16-19H2,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,12-/m0/s1
InChIKey 
SHMVFFURFKJDHA-SRVKXCTJSA-N

Provenance

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

Method
LigQ nearest_k
Query
ORN
Homolog
G7JFU5

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_15895.

PDB 3

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)