Ligand profile

PUL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3750 — translation elongation factor Tu

Via homolog PDB 4pc7 UniProt P0CE47 Formula C₄₇H₆₆O₁₃
Mol. weight 839.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PUL
PDB
4pc7
UniProt (similar protein)
P0CE47
Target protein
VK055_3750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 839.03 Da
LogP (Crippen) 4.82
H-bond donors 5
H-bond acceptors 13
TPSA 198.51 Ų
Rotatable bonds 13
Aromatic rings 0 / 2
Heavy atoms 60
Fraction sp³ C 0.51
Formula C₄₇H₆₆O₁₃

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 198.5
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 839.0
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 198.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](\C=C\C=C\C=C\C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C\C=C\C=C\C=C\[C@@H](C(=O)C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O)O2)/C)O)\C)C)O)O)O)OC)O)OC
InChI 
InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26+,31-21?/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1
InChIKey 
FXSFWUNCIOIMAC-QUJRKMRUSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00009' 'PF03143' 'PF03144

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 19

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)