Ligand profile

ZINC1708444

Virtual-screening candidate from ZINC.

Bound to: VK055_3613 — flavo, HI0933 family protein

Via homolog UniProt B1PUC6 Formula C₇H₁₃N₃O₄
Tanimoto 0.52
Mol. weight 203.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1708444
UniProt (similar protein)
B1PUC6
Tanimoto
0.520
Target protein
VK055_3613

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.20 Da
LogP (Crippen) -2.65
H-bond donors 3
H-bond acceptors 5
TPSA 110.52 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₃N₃O₄

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 110.5
  • −1 ≤ LogP ≤ 5 -2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 -2.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 110.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CNC(=O)CNC(=O)CN
InChI 
InChI=1S/C7H13N3O4/c1-14-7(13)4-10-6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,10,12)
InChIKey 
DUZYSUKYVJGUBC-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)