Ligand profile

ZINC5082171

Virtual-screening candidate from ZINC.

Bound to: VK055_1062 — ATP-dependent RNA helicase, specific for 23S rRNA

Via homolog UniProt Q72GF3 Formula C₁₁H₁₅N₅O₅
Tanimoto 0.62
Mol. weight 297.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5082171
UniProt (similar protein)
Q72GF3
Tanimoto
0.618
Target protein
VK055_1062

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.27 Da
LogP (Crippen) -2.85
H-bond donors 5
H-bond acceptors 9
TPSA 149.38 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₅

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 149.4
  • −1 ≤ LogP ≤ 5 -2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 -2.85
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 149.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cnc2c([nH]c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=N
InChI 
InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,17-19H,2H2,1H3,(H,14,20)/t4-,6+,7+,10-/m0/s1
InChIKey 
TTWCJHXENGCVEX-WDHZHIADSA-N

Provenance

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

Method
LigQ nearest_k
Query
8OX
Homolog
Q72GF3

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_1062.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)