Ligand profile

ZINC5187751

Virtual-screening candidate from ZINC.

Bound to: VK055_1604 — potF

Via homolog UniProt P31133 Formula C₁₄H₃₂N₆
Tanimoto 0.64
Mol. weight 284.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5187751
UniProt (similar protein)
P31133
Tanimoto
0.636
Target protein
VK055_1604

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.45 Da
LogP (Crippen) 1.16
H-bond donors 6
H-bond acceptors 4
TPSA 123.80 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.86
Formula C₁₄H₃₂N₆

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 123.8
  • −1 ≤ LogP ≤ 5 1.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 284.5
  • LogP ≤ 5 1.16
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 123.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(NCCCCCCN)C(=N)NCCCCCCN
InChI 
InChI=1S/C14H32N6/c15-9-5-1-3-7-11-19-13(17)14(18)20-12-8-4-2-6-10-16/h1-12,15-16H2,(H2,17,19)(H2,18,20)
InChIKey 
OFOXFCBVVSOTOQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
AG2
Homolog
P31133

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_1604.

PDB 11

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)