Ligand profile

ZINC1569735

Virtual-screening candidate from ZINC.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q6DHI5 Formula C₁₃H₁₅N₃O₅
Tanimoto 0.85
Mol. weight 293.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1569735
UniProt (similar protein)
Q6DHI5
Tanimoto
0.846
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.28 Da
LogP (Crippen) -1.27
H-bond donors 4
H-bond acceptors 4
TPSA 124.60 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.23
Formula C₁₃H₁₅N₃O₅

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 124.6
  • −1 ≤ LogP ≤ 5 -1.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.3
  • LogP ≤ 5 -1.27
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1
InChI 
InChI=1S/C13H15N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)
InChIKey 
CYQZRSVDAIOAIY-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
GZB
Homolog
Q6DHI5

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 85

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)