Ligand profile

FRE

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

Bound to: VK055_1025 — putative O-METHYLTRANSFERASE

Via homolog PDB 1sui UniProt Q40313 Formula C₃₁H₄₄N₇O₂₀P₃S
Mol. weight 959.71 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
FRE
PDB
1sui
UniProt (similar protein)
Q40313
Target protein
VK055_1025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 959.71 Da
LogP (Crippen) -0.20
H-bond donors 11
H-bond acceptors 22
TPSA 413.32 Ų
Rotatable bonds 22
Aromatic rings 3 / 4
Heavy atoms 62
Fraction sp³ C 0.48
Formula C₃₁H₄₄N₇O₂₀P₃S

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 413.3
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 959.7
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 413.3
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)\C=C\c4cc(c(c(c4)OC)O)O)O
InChI 
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26?,30-/m1/s1
InChIKey 
ILSPFIPSQSFPCN-HNSZETJFSA-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
PF01596

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_1025.

PDB 10

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)