Ligand profile

FQU

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

Bound to: VK055_0276 — threonine--tRNA ligase

Via homolog PDB 7cbi UniProt V7II86 Formula C₁₇H₂₁BrClN₃O₄
Mol. weight 446.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FQU
PDB
7cbi
UniProt (similar protein)
V7II86
Target protein
VK055_0276

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.73 Da
LogP (Crippen) 2.23
H-bond donors 2
H-bond acceptors 7
TPSA 107.44 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.47
Formula C₁₇H₂₁BrClN₃O₄

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 107.4
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.7
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 107.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
InChI 
InChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1
InChIKey 
STFFHZKFSKKMRC-BMIGLBTASA-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
PF00587

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_0276.

PDB 11

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

Ligand PDB entry

ChEMBL 28

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)