Ligand profile

ZINC1712704

Virtual-screening candidate from ZINC.

Bound to: VK055_5121 — amino acid adenylation domain protein

Via homolog UniProt Q9Z4X6 Formula C₁₃H₂₇NO₂
Tanimoto 0.64
Mol. weight 229.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1712704
UniProt (similar protein)
Q9Z4X6
Tanimoto
0.643
Target protein
VK055_5121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.36 Da
LogP (Crippen) 2.62
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₃H₂₇NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.4
  • LogP ≤ 5 2.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCNC(=O)[C@H](C)O
InChI 
InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-14-13(16)12(2)15/h12,15H,3-11H2,1-2H3,(H,14,16)/t12-/m0/s1
InChIKey 
NUXGELRNTBNWTF-LBPRGKRZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
5FQ
Homolog
Q9Z4X6

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_5121.

PDB 15

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

Ligand PDB entry

ChEMBL 1

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)