Ligand profile

ZINC4098976

Virtual-screening candidate from ZINC.

Bound to: VK055_1604 — potF

Via homolog UniProt P31133 Formula C₁₈H₄₁N₇
Tanimoto 0.64
Mol. weight 355.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4098976
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 355.58 Da
LogP (Crippen) 2.22
H-bond donors 7
H-bond acceptors 3
TPSA 135.83 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.89
Formula C₁₈H₄₁N₇

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 2.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 355.6
  • LogP ≤ 5 2.22
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 135.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChI 
InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
InChIKey 
RONFGUROBZGJKP-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)