Reaction Details Report a problem with these data
Target
ATP-dependent translocase ABCB1
Ligand
BDBM50532714
Substrate
n/a
Meas. Tech.
ChEMBL_1923569 (CHEMBL4426525)
EC50
0.900000±n/a nM
Citation
 Guglielmo, S; Lazzarato, L; Contino, M; Perrone, MG; Chegaev, K; Carrieri, A; Fruttero, R; Colabufo, NA; Gasco, A Structure-Activity Relationship Studies on Tetrahydroisoquinoline Derivatives: [4'-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl)biphenyl-4-ol] (MC70) Conjugated through Flexible Alkyl Chains with Furazan Moieties Gives Rise to Potent and Selective Ligands of P-glycoprotein. J Med Chem 59:6729-38 (2016) [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:
BDBM50532714
Synonyms:
CHEMBL4458009
Type:
Small organic molecule
Emp. Form.:
C34H33N3O6S
Mol. Mass.:
611.707
SMILES:
COc1cc2CCN(Cc3ccc(cc3)-c3ccc(OCCOc4nonc4[S+]([O-])c4ccccc4)cc3)Cc2cc1OC
Structure:
Search PDB for entries with ligand similarity: