Ligand profile

MOU

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

Bound to: VK055_3293 — GTP-binding protein TypA/BipA

Via homolog PDB 2npf UniProt P32324 Formula C₃₇H₅₄O₁₂
Mol. weight 690.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MOU
PDB
2npf
UniProt (similar protein)
P32324
Target protein
VK055_3293

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 690.83 Da
LogP (Crippen) 4.50
H-bond donors 3
H-bond acceptors 10
TPSA 175.12 Ų
Rotatable bonds 15
Aromatic rings 0 / 6
Heavy atoms 49
Fraction sp³ C 0.84
Formula C₃₇H₅₄O₁₂

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 175.1
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 690.8
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 175.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[C@H](C(=O)O6)CCCCCCCC(=O)O)O
InChI 
InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,34+,35+,36+,37-/m1/s1
InChIKey 
UDEBDAZBOLNLCQ-FTMOPRGTSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00679' '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_3293.

PDB 7

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)