Ligand profile

ZINC13628220

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O31751 Formula C₁₉H₂₂FN₅O
Tanimoto 0.57
Mol. weight 355.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13628220
UniProt (similar protein)
O31751
Tanimoto
0.569
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.42 Da
LogP (Crippen) 1.96
H-bond donors 1
H-bond acceptors 6
TPSA 56.90 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 26
Fraction sp³ C 0.37
Formula C₁₉H₂₂FN₅O

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 56.9
  • −1 ≤ LogP ≤ 5 1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 1.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 56.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(N2CCN(CCO)CC2)n2ncc(-c3ccc(F)cc3)c2n1
InChI 
InChI=1S/C19H22FN5O/c1-14-12-18(24-8-6-23(7-9-24)10-11-26)25-19(22-14)17(13-21-25)15-2-4-16(20)5-3-15/h2-5,12-13,26H,6-11H2,1H3
InChIKey 
WUNOPFBQOREOMG-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)