Ligand profile

ZINC1857785994

Virtual-screening candidate from ZINC.

Bound to: VK055_0566 — putative acyltransferase

Via homolog UniProt Q9KL03 Formula C₁₄H₃₃N₅
Tanimoto 0.52
Mol. weight 271.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857785994
UniProt (similar protein)
Q9KL03
Tanimoto
0.520
Target protein
VK055_0566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.45 Da
LogP (Crippen) -0.33
H-bond donors 3
H-bond acceptors 5
TPSA 70.55 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₁₄H₃₃N₅

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 70.5
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.5
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 70.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCNCCN1CCN(CCCCN)CC1
InChI 
InChI=1S/C14H33N5/c15-5-1-3-7-17-8-10-19-13-11-18(12-14-19)9-4-2-6-16/h17H,1-16H2
InChIKey 
HOEINHNNMKLHSR-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
SPD
Homolog
Q9KL03

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_0566.

PDB 9

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)