Ligand profile

ZINC1584362

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O31751 Formula C₁₄H₂₁NO₂
Tanimoto 0.57
Mol. weight 235.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1584362
UniProt (similar protein)
O31751
Tanimoto
0.571
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.33 Da
LogP (Crippen) 2.61
H-bond donors 0
H-bond acceptors 3
TPSA 29.54 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₁₄H₂₁NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCOc1ccc(C(C)=O)cc1
InChI 
InChI=1S/C14H21NO2/c1-4-15(5-2)10-11-17-14-8-6-13(7-9-14)12(3)16/h6-9H,4-5,10-11H2,1-3H3
InChIKey 
JUMJDUKKSRYJCT-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
53Q
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)