Ligand profile

FLQ

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

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog PDB 2fdc UniProt P56981 Formula C₂₉H₂₈N₂O₇
Mol. weight 516.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FLQ
PDB
2fdc
UniProt (similar protein)
P56981
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 516.55 Da
LogP (Crippen) 4.09
H-bond donors 4
H-bond acceptors 7
TPSA 134.19 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.28
Formula C₂₉H₂₈N₂O₇

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 134.2
  • −1 ≤ LogP ≤ 5 4.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 516.6
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 134.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
InChI 
InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)
InChIKey 
NYDPRVGMTFCAQC-UHFFFAOYSA-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
PF00271' 'PF04851

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_1726.

PDB 5

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)