Ligand profile

ZINC16467938

Virtual-screening candidate from ZINC.

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog UniProt P14735 Formula C₁₆H₂₂N₂O₂
Tanimoto 0.61
Mol. weight 274.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16467938
UniProt (similar protein)
P14735
Tanimoto
0.612
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.36 Da
LogP (Crippen) 2.63
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₆H₂₂N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H](C(=O)Nc1ccc(C)cc1)C1CCCC1
InChI 
InChI=1S/C16H22N2O2/c1-11-7-9-14(10-8-11)18-16(20)15(17-12(2)19)13-5-3-4-6-13/h7-10,13,15H,3-6H2,1-2H3,(H,17,19)(H,18,20)/t15-/m0/s1
InChIKey 
AJOAWDFHXYZHTI-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
2QW
Homolog
P14735

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_4295.

PDB 16

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

Ligand PDB entry

ChEMBL 12

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)