Ligand profile

ZINC5015111

Virtual-screening candidate from ZINC.

Bound to: VK055_4106 — arginine decarboxylase

Via homolog UniProt Q7MK24 Formula C₉H₂₃N₇
Tanimoto 0.64
Mol. weight 229.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5015111
UniProt (similar protein)
Q7MK24
Tanimoto
0.636
Target protein
VK055_4106

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.33 Da
LogP (Crippen) -1.29
H-bond donors 7
H-bond acceptors 3
TPSA 135.83 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.78
Formula C₉H₂₃N₇

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 135.8
  • −1 ≤ LogP ≤ 5 -1.29
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 229.3
  • LogP ≤ 5 -1.29
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 135.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCCCNCCCNC(=N)N
InChI 
InChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)
InChIKey 
KESWKVCUKVUPPR-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
AG2
Homolog
Q7MK24

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4106.

PDB 4

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)