Ligand profile

ZINC5346505

Virtual-screening candidate from ZINC.

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog UniProt O31751 Formula C₂₂H₂₈N₄
Tanimoto 0.57
Mol. weight 348.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5346505
UniProt (similar protein)
O31751
Tanimoto
0.574
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.49 Da
LogP (Crippen) 4.99
H-bond donors 0
H-bond acceptors 4
TPSA 33.43 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 26
Fraction sp³ C 0.45
Formula C₂₂H₂₈N₄

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 33.4
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.5
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 33.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2cnn3c(N4CCCCC4)cc(C(C)(C)C)nc23)cc1
InChI 
InChI=1S/C22H28N4/c1-16-8-10-17(11-9-16)18-15-23-26-20(25-12-6-5-7-13-25)14-19(22(2,3)4)24-21(18)26/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKey 
GDTSWGBENAJSTO-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
V0D
Homolog
O31751

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_2378.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 17

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)