Ligand profile

ZINC71769638

Virtual-screening candidate from ZINC.

Bound to: VK055_3750 — translation elongation factor Tu

Via homolog UniProt Q1R5Y2 Formula C₂₀H₂₀N₂O₈
Tanimoto 0.79
Mol. weight 416.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71769638
UniProt (similar protein)
Q1R5Y2
Tanimoto
0.793
Target protein
VK055_3750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.39 Da
LogP (Crippen) -0.82
H-bond donors 7
H-bond acceptors 9
TPSA 204.40 Ų
Rotatable bonds 1
Aromatic rings 1 / 4
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₀H₂₀N₂O₈

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 204.4
  • −1 ≤ LogP ≤ 5 -0.82
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 416.4
  • LogP ≤ 5 -0.82
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 204.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]3C[C@@H]21
InChI 
InChI=1S/C20H20N2O8/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(19)5-8-13(21)15(25)12(18(22)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,23,25-26,29-30H,5,21H2,1H3,(H2,22,28)/t7-,8-,13+,19+,20-/m0/s1
InChIKey 
MIDVVUVOZKIQOK-AWFHZVIGSA-N

Provenance

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

Method
LigQ sequence
Query
TAC
Homolog
Q1R5Y2

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_3750.

PDB 20

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)