Ligand profile

ZINC5085904

Virtual-screening candidate from ZINC.

Bound to: VK055_1361 — beta-hexosaminidase

Via homolog UniProt Q5FA94 Formula C₈H₁₂F₃NO₆
Tanimoto 1.00
Mol. weight 275.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5085904
UniProt (similar protein)
Q5FA94
Tanimoto
1.000
Target protein
VK055_1361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.18 Da
LogP (Crippen) -2.54
H-bond donors 5
H-bond acceptors 6
TPSA 119.25 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.88
Formula C₈H₁₂F₃NO₆

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 119.3
  • −1 ≤ LogP ≤ 5 -2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.2
  • LogP ≤ 5 -2.54
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 119.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F
InChI 
InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4-,5-,6-/m1/s1
InChIKey 
ZXNYUXIMAXVSFN-AIECOIEWSA-N

Provenance

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

Method
LigQ nearest_k
Query
C76
Homolog
Q5FA94

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_1361.

PDB 7

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

Ligand PDB entry

ChEMBL 4

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)