Ligand profile

ZINC2385445

Virtual-screening candidate from ZINC.

Bound to: KP13_15895 — Agmatinase

Via homolog UniProt Q9I6K2 Formula C₁₂H₂₇NO
Tanimoto 0.62
Mol. weight 201.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2385445
UniProt (similar protein)
Q9I6K2
Tanimoto
0.615
Target protein
KP13_15895

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.35 Da
LogP (Crippen) 2.84
H-bond donors 2
H-bond acceptors 2
TPSA 46.25 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₁₂H₂₇NO

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 46.2
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.4
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCCCCCCCO
InChI 
InChI=1S/C12H27NO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-13H2
InChIKey 
IIWXYWWVCBRBCJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
16D
Homolog
Q9I6K2

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)