Ligand profile

FQ8

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

Bound to: KP13_03778 — putative glycosyltransferase family 2

Via homolog PDB 6h4f UniProt A0A0H3JNB0 Formula C₁₅H₃₅O₂₂P₃
Mol. weight 660.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FQ8
PDB
6h4f
UniProt (similar protein)
A0A0H3JNB0
Target protein
KP13_03778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 660.35 Da
LogP (Crippen) -6.40
H-bond donors 14
H-bond acceptors 18
TPSA 380.58 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 40
Fraction sp³ C 1.00
Formula C₁₅H₃₅O₂₂P₃

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 380.6
  • −1 ≤ LogP ≤ 5 -6.40
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 660.3
  • LogP ≤ 5 -6.40
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 380.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]([C@@H]([C@@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O)O)O)O)O)O)O
InChI 
InChI=1S/C15H35O22P3/c16-1-7(17)13(23)9(19)3-34-39(29,30)36-5-11(21)15(25)12(22)6-37-40(31,32)35-4-10(20)14(24)8(18)2-33-38(26,27)28/h7-25H,1-6H2,(H,29,30)(H,31,32)(H2,26,27,28)/t7-,8-,9+,10+,11+,12-,13-,14-,15+/m0/s1
InChIKey 
OFDIUZNQYOUSRP-VACZDDTMSA-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
PF00535' 'PF22181

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03778.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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)