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Target
ATP-dependent translocase ABCB1
Ligand
BDBM50489326
Substrate
n/a
Meas. Tech.
ChEMBL_934786 (CHEMBL2318920)
IC50
20±n/a nM
Citation
 Orlandi, F; Coronnello, M; Bellucci, C; Dei, S; Guandalini, L; Manetti, D; Martelli, C; Romanelli, MN; Scapecchi, S; Salerno, M; Menif, H; Bello, I; Mini, E; Teodori, E New structure-activity relationship studies in a series of N,N-bis(cyclohexanol)amine aryl esters as potent reversers of P-glycoprotein-mediated multidrug resistance (MDR). Bioorg Med Chem 21:456-65 (2013) [PubMed]  Article 
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:
BDBM50489326
Synonyms:
CHEMBL1643347
Type:
Small organic molecule
Emp. Form.:
C35H45NO10
Mol. Mass.:
639.7325
SMILES:
[H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:29.34,1.0,wD:26.27,4.7,(10.45,-4.55,;11.79,-5.32,;11.8,-3.79,;13.13,-3.03,;14.46,-3.81,;14.45,-5.35,;13.12,-6.11,;15.81,-3.04,;17.13,-3.82,;17.13,-5.36,;18.47,-3.06,;19.81,-2.29,;21.15,-1.52,;21.14,.01,;22.47,.77,;22.47,2.31,;23.8,3.08,;23.82,-.01,;25.15,.77,;26.48,-.01,;23.8,-1.55,;25.13,-2.31,;25.13,-3.86,;22.47,-2.3,;10.46,-6.09,;10.45,-7.64,;9.12,-5.32,;9.12,-3.78,;7.78,-3,;6.46,-3.78,;6.46,-5.32,;7.78,-6.08,;5.13,-3,;3.79,-3.78,;3.8,-5.32,;2.45,-3.01,;2.45,-1.46,;1.12,-.69,;1.11,.85,;2.44,1.62,;-.21,-1.46,;-1.55,-.7,;-1.55,.85,;-.22,-3.01,;-1.55,-3.78,;-2.88,-3.01,;1.12,-3.78,)|
Structure:
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