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Target
ATP-dependent translocase ABCB1
Ligand
BDBM50405519
Substrate
n/a
Meas. Tech.
ChEMBL_2265401
EC50
800±n/a nM
Citation
 Fallica, AN; Ciaffaglione, V; Modica, MN; Pittalą, V; Salerno, L; Amata, E; Marrazzo, A; Romeo, G; Intagliata, S Structure-activity relationships of mixed ? Bioorg Med Chem 73:0 (2022) [PubMed]
Target
Name:
ATP-dependent translocase ABCB1
Synonyms:
ABCB1 | MDR1 | MDR1_HUMAN | Multidrug Resistance Transporter MDR 1 | Multidrug resistance protein 1 | Multidrug resistance protein 1/Multidrug resistance associated protein 1 | P-glycoprotein (P-gp) | P-glycoprotein 1 | PGY1
Type:
Protein
Mol. Mass.:
141503.50
Organism:
Homo sapiens (Human)
Description:
P08183
Residue:
1280
Sequence:
MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ
  
Inhibitor
Name:
BDBM50405519
Synonyms:
CHEMBL5278314
Type:
Small organic molecule
Emp. Form.:
C24H38N2O2
Mol. Mass.:
386.5707
SMILES:
COc1cccc(OC)c1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1CCCCC1 |r,wU:10.10,13.17,(-7.33,.38,;-6,-.39,;-6,-1.93,;-7.33,-2.7,;-7.33,-4.24,;-6,-5,;-4.67,-4.24,;-3.34,-5.01,;-2,-4.24,;-4.67,-2.69,;-3.34,-1.92,;-2,-2.69,;-.67,-1.92,;-.67,-.38,;-2,.38,;-3.34,-.38,;.66,.38,;.66,1.93,;2,2.69,;3.33,1.92,;3.33,.38,;2,-.38,;4.67,2.69,;4.67,4.24,;6,5.01,;7.33,4.24,;7.33,2.69,;6,1.92,)|
Structure:
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