Ligand profile

UQ9

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

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog PDB 6rfr UniProt F2Z6F1 Formula C₅₄H₈₂O₄
Mol. weight 795.25 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
UQ9
PDB
6rfr
UniProt (similar protein)
F2Z6F1
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 795.25 Da
LogP (Crippen) 16.13
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 28
Aromatic rings 0 / 1
Heavy atoms 58
Fraction sp³ C 0.56
Formula C₅₄H₈₂O₄

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 52.6
  • −1 ≤ LogP ≤ 5 16.13
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 795.2
  • LogP ≤ 5 16.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • 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)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)C
InChI 
InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24-,42-26+,43-28+,44-30+,45-32-,46-34+,47-36+,48-38+
InChIKey 
UUGXJSBPSRROMU-YJKFELPISA-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
PF00146' 'PF01058

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)