Ligand profile

ZINC16123955

Virtual-screening candidate from ZINC.

Bound to: VK055_0025 — amylase

Via homolog UniProt P05618 Formula C₈H₁₆N₂O₄
Tanimoto 0.50
Mol. weight 204.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16123955
UniProt (similar protein)
P05618
Tanimoto
0.500
Target protein
VK055_0025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.23 Da
LogP (Crippen) -2.82
H-bond donors 5
H-bond acceptors 5
TPSA 101.82 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.88
Formula C₈H₁₆N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 101.8
  • −1 ≤ LogP ≤ 5 -2.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 -2.82
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 101.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C8H16N2O4/c1-4(11)9-2-5-7(13)8(14)6(12)3-10-5/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)/t5-,6+,7-,8-/m1/s1
InChIKey 
CHPVVUHEWNQOBM-ULAWRXDQSA-N

Provenance

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

Method
LigQ nearest_k
Query
NOJ
Homolog
P05618

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_0025.

PDB 3

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

Ligand PDB entry