Ligand profile

UQ1

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

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog PDB 2ybb UniProt Q56223 Formula C₁₄H₁₈O₄
Mol. weight 250.29 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
UQ1
PDB
2ybb
UniProt (similar protein)
Q56223
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.29 Da
LogP (Crippen) 2.32
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 0.43
Formula C₁₄H₁₈O₄

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 52.6
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 52.6
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 
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
InChI 
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
InChIKey 
SOECUQMRSRVZQQ-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
PF00033

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_00988.

PDB 22

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)