Reaction Details Report a problem with these data
Target
ATP-dependent translocase ABCB1
Ligand
BDBM50405520
Substrate
n/a
Meas. Tech.
ChEMBL_2265401
EC50
7300±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:
BDBM50405520
Synonyms:
CHEMBL1822601
Type:
Small organic molecule
Emp. Form.:
C22H32F2N2
Mol. Mass.:
362.4997
SMILES:
Fc1cccc(F)c1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1CCCCC1 |r,wU:8.8,11.15,(43.39,-45.21,;44.16,-43.88,;45.7,-43.88,;46.47,-42.55,;45.7,-41.21,;44.16,-41.21,;43.39,-39.88,;43.39,-42.55,;41.85,-42.55,;41.08,-41.21,;39.54,-41.21,;38.77,-42.55,;39.54,-43.88,;41.08,-43.88,;37.23,-42.55,;36.46,-41.21,;34.92,-41.21,;34.15,-42.55,;34.92,-43.88,;36.46,-43.88,;32.61,-42.55,;31.84,-43.88,;30.3,-43.88,;29.53,-42.55,;30.3,-41.21,;31.84,-41.21,)|
Structure:
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