Ligand profile

ZINC150246752

Virtual-screening candidate from ZINC.

Bound to: VK055_5121 — amino acid adenylation domain protein

Via homolog UniProt Q9Z4X6 Formula C₁₈H₃₈N₂O
Tanimoto 0.65
Mol. weight 298.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC150246752
UniProt (similar protein)
Q9Z4X6
Tanimoto
0.645
Target protein
VK055_5121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.51 Da
LogP (Crippen) 4.40
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.94
Formula C₁₈H₃₈N₂O

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 55.1
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.5
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCNC(=O)[C@@H](N)CC(C)C
InChI 
InChI=1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKey 
JJKLIVJYSIQYCA-KRWDZBQOSA-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)