Ligand profile

RQX

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

Bound to: KP13_00513 — Fumarate reductase iron-sulfur subunit

Via homolog PDB 3vr8 UniProt O44074 Formula C₁₅H₂₁NO₃
Mol. weight 263.34 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
RQX
PDB
3vr8
UniProt (similar protein)
O44074
Target protein
KP13_00513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.34 Da
LogP (Crippen) 2.41
H-bond donors 1
H-bond acceptors 4
TPSA 69.39 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.47
Formula C₁₅H₂₁NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 69.4
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 69.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC/C(=C/CC1=C(C(=O)C(=C(C1=O)OC)N)C)/C
InChI 
InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+
InChIKey 
FKFYBWHBXHCWCD-VQHVLOKHSA-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
PF01127' 'PF05328' 'PF13534

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_00513.

PDB 46

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)