Target
ATP-dependent translocase ABCB1
Ligand
BDBM50489307
Substrate
n/a
Meas. Tech.
ChEMBL_934786 (CHEMBL2318920)
IC50
1100±n/a nM
Citation
 Orlandi, FCoronnello, MBellucci, CDei, SGuandalini, LManetti, DMartelli, CRomanelli, MNScapecchi, SSalerno, MMenif, HBello, IMini, ETeodori, 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:
BDBM50489307
Synonyms:
CHEMBL1643342
Type:
Small organic molecule
Emp. Form.:
C35H49NO10
Mol. Mass.:
643.7643
SMILES:
[H][C@]1(CC[C@@H](CC1)OC(=O)CCc1cc(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:1.0,wD:4.7,29.34,26.27,(7.34,-1.04,;8.68,-1.81,;8.69,-.28,;10.03,.48,;11.36,-.3,;11.35,-1.84,;10.02,-2.6,;12.7,.47,;14.03,-.31,;14.02,-1.85,;15.37,.45,;16.7,-.33,;18.03,.43,;18.04,1.96,;19.37,2.73,;19.37,4.27,;20.71,5.03,;20.71,1.95,;22.04,2.71,;23.37,1.94,;20.7,.41,;22.02,-.37,;22.01,-1.91,;19.36,-.35,;7.35,-2.58,;7.34,-4.12,;6.01,-1.81,;4.68,-2.57,;3.35,-1.81,;3.36,-.26,;4.68,.51,;6.02,-.27,;2.02,.51,;.69,-.27,;.69,-1.81,;-.65,.5,;-.65,2.05,;-1.99,2.82,;-1.99,4.36,;-.66,5.13,;-3.32,2.05,;-4.65,2.82,;-4.65,4.36,;-3.32,.5,;-4.65,-.27,;-5.99,.5,;-1.98,-.27,)|
Structure:
Search PDB for entries with ligand similarity: