Ligand profile

QUE

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

Bound to: KP13_00025 — ATP synthase subunit beta

Via homolog PDB 2jj2 UniProt P00829 Formula C₁₅H₁₀O₇
Mol. weight 302.24 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
QUE
PDB
2jj2
UniProt (similar protein)
P00829
Target protein
KP13_00025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.24 Da
LogP (Crippen) 1.99
H-bond donors 5
H-bond acceptors 7
TPSA 131.36 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₅H₁₀O₇

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 131.4
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.2
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 131.4
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 
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
InChI 
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey 
REFJWTPEDVJJIY-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
PF00006' 'PF00231

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_00025.

PDB 11

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)