Ligand profile

6UQ

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

Bound to: VK055_3770 — ribosomal protein L6

Via homolog PDB 5kcr UniProt P0AG55 Formula C₆₁H₉₀Cl₂O₃₂
Mol. weight 1406.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6UQ
PDB
5kcr
UniProt (similar protein)
P0AG55
Target protein
VK055_3770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1406.26 Da
LogP (Crippen) 0.84
H-bond donors 7
H-bond acceptors 32
TPSA 388.04 Ų
Rotatable bonds 18
Aromatic rings 1 / 11
Heavy atoms 95
Fraction sp³ C 0.87
Formula C₆₁H₉₀Cl₂O₃₂

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 388.0
  • −1 ≤ LogP ≤ 5 0.84
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1406.3
  • LogP ≤ 5 0.84
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 32
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 388.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C
InChI 
InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59-,60-,61-/m1/s1
InChIKey 
AEIFATUAVHHRBC-JOYRSTEWSA-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
PF00252

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_3770.

PDB 4

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)