Ligand profile

CHEMBL1256987

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5050 — translation elongation factor G

Via homolog UniProt P68790 Formula C₃₁H₄₇NaO₆
Mol. weight 538.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1256987
UniProt (similar protein)
P68790
Target protein
VK055_5050

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 538.70 Da
LogP (Crippen) 1.34
H-bond donors 2
H-bond acceptors 6
TPSA 106.89 Ų
Rotatable bonds 5
Aromatic rings 0 / 4
Heavy atoms 38
Fraction sp³ C 0.81
Formula C₃₁H₄₇NaO₆

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 106.9
  • −1 ≤ LogP ≤ 5 1.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 538.7
  • LogP ≤ 5 1.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-].[Na+]
InChI 
InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
InChIKey 
HJHVQCXHVMGZNC-JCJNLNMISA-M

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Mechanism
Elongation factor G inhibitor
Curation
pdb_similarity_tanimoto
Binding sites
PF00009' 'PF14492

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_5050.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)