Reaction Details Report a problem with these data
Target
Acyl carrier protein,/NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Ligand
BDBM50094721
Substrate
n/a
Meas. Tech.
ChEMBL_141740 (CHEMBL749252)
IC50
1.7±n/a nM
Citation
 Gallardo, T; Zafra-Polo, MC; Tormo, JR; González, MC; Franck, X; Estornell, E; Cortes, D Semisynthesis of antitumoral acetogenins: SAR of functionalized alkyl-chain bis-tetrahydrofuranic acetogenins, specific inhibitors of mitochondrial complex I. J Med Chem 43:4793-800 (2000) [PubMed]  Article 
Target
Name:
Acyl carrier protein,/NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Synonyms:
Mitochondrial complex I; NADH oxidoreductase
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 141738
Components:
This complex has 2 components.
Component 1
Name:
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Synonyms:
CI-51kD | Complex I-51kD | NADH dehydrogenase flavoprotein 1 | NADH-ubiquinone oxidoreductase 51 kDa subunit | NDUFV1 | NDUV1_BOVIN | UQOR1
Type:
PROTEIN
Mol. Mass.:
50659.85
Organism:
Bos taurus
Description:
EBI_100771
Residue:
464
Sequence:
MLAARRLLGGSLPARVSVRFSGDTTAPKKTSFGSLKDEDRIFTNLYGRHDWRLKGAQSRGDWYKTKEILLKGPDWILGEVKTSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKDREIIRHDPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAYEAGLIGKNACGSGYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKPPFPADVGVFGCPTTVANVETVAVSPTICRRGGAWFASFGRERNSGTKLFNISGHVNNPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALIQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQQFAQQHQARQAAF
  
Component 2
Name:
Acyl carrier protein, mitochondrial
Synonyms:
ACP | ACPM_BOVIN | CI-SDAP | NADH-ubiquinone oxidoreductase 9.6 kDa subunit | NDUFAB1
Type:
PROTEIN
Mol. Mass.:
17397.64
Organism:
Bos taurus
Description:
ChEMBL_469770
Residue:
156
Sequence:
MAVRVLCACVRRLPTAFAPLPRLPTLAAARPLSTTLFAAETRTRPGAPLPALVLAQVPGRVTQLCRQYSDAPPLTLEGIKDRVLYVLKLYDKIDPEKLSVNSHFMKDLGLDSLDQVEIIMAMEDEFGFEIPDIDAEKLMCPQEIVDYIADKKDVYE
  
Inhibitor
Name:
BDBM50094721
Synonyms:
CHEMBL145555 | Methanesulfonic acid 12-methanesulfonyloxy-12-[5'-(1-methanesulfonyloxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-1-(5-methyl-2-oxo-2,5-dihydro-furan-3-ylmethyl)-dodecyl ester
Type:
Small organic molecule
Emp. Form.:
C40H72O13S3
Mol. Mass.:
857.187
SMILES:
CCCCCCCCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H](O1)[C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@H](C)OC1=O)OS(C)(=O)=O)OS(C)(=O)=O |t:41|
Structure:
Search PDB for entries with ligand similarity: