Ligand profile

ZINC95951516

Virtual-screening candidate from ZINC.

Bound to: VK055_3613 — flavo, HI0933 family protein

Via homolog UniProt B1PUC6 Formula C₇H₁₂N₂O₅
Tanimoto 0.50
Mol. weight 204.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95951516
UniProt (similar protein)
B1PUC6
Tanimoto
0.500
Target protein
VK055_3613

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.18 Da
LogP (Crippen) -2.22
H-bond donors 2
H-bond acceptors 6
TPSA 107.72 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₂N₂O₅

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 107.7
  • −1 ≤ LogP ≤ 5 -2.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 -2.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 107.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C(NC(=O)CN)C(=O)OC
InChI 
InChI=1S/C7H12N2O5/c1-13-6(11)5(7(12)14-2)9-4(10)3-8/h5H,3,8H2,1-2H3,(H,9,10)
InChIKey 
FSRMGPHILWBWTG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
MEU
Homolog
B1PUC6

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_3613.

PDB 2

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

Ligand PDB entry

ZINC 16

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)