Reaction Details Report a problem with these data
Target
Multidrug resistance protein CDR1
Ligand
BDBM84148
Substrate
n/a
Meas. Tech.
Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set
EC50
10430±n/a nM
Citation
 PubChem, PC Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set PubChem Bioassay (2012)[AID] 
Target
Name:
Multidrug resistance protein CDR1
Synonyms:
CDR1 | CDR1_CANAX | Multidrug resistance protein CDR1 | drug resistance protein 1
Type:
PROTEIN
Mol. Mass.:
169942.67
Organism:
Candida albicans
Description:
ChEMBL_708756
Residue:
1501
Sequence:
MSDSKMSSQDESKLEKAISQDSSSENHSINEYHGFDAHTSENIQNLARTFTHDSFKDDSSAGLLKYLTHMSEVPGVNPYEHEEINNDQLNPDSENFNAKFWVKNLRKLFESDPEYYKPSKLGIGYRNLRAYGVANDSDYQPTVTNALWKLATEGFRHFQKDDDSRYFDILKSMDAIMRPGELTVVLGRPGAGCSTLLKTIAVNTYGFHIGKESQITYDGLSPHDIERHYRGDVIYSAETDVHFPHLSVGDTLEFAARLRTPQNRGEGIDRETYAKHMASVYMATYGLSHTRNTNVGNDFVRGVSGGERKRVSIAEASLSGANIQCWDNATRGLDSATALEFIRALKTSAVILDTTPLIAIYQCSQDAYDLFDKVVVLYEGYQIFFGKATKAKEYFEKMGWKCPQRQTTADFLTSLTNPAEREPLPGYEDKVPRTAQEFETYWKNSPEYAELTKEIDEYFVECERSNTRETYRESHVAKQSNNTRPASPYTVSFFMQVRYGVARNFLRMKGDPSIPIFSVFGQLVMGLILSSVFYNLSQTTGSFYYRGAAMFFAVLFNAFSSLLEIMSLFEARPIVEKHKKYALYRPSADALASIISELPVKLAMSMSFNFVFYFMVNFRRNPGRFFFYWLMCIWCTFVMSHLFRSIGAVSTSISGAMTPATVLLLAMVIYTGFVIPTPSMLGWSRWINYINPVGYVFESLMVNEFHGREFQCAQYVPSGPGYENISRSNQVCTAVGSVPGNEMVSGTNYLAGAYQYYNSHKWRNLGITIGFAVFFLAIYIALTEFNKGAMQKGEIVLFLKGSLKKHKRKTAASNKGDIEAGPVAGKLDYQDEAEAVNNEKFTEKGSTGSVDFPENREIFFWRDLTYQVKIKKEDRVILDHVDGWVKPGQITALMGASGAGKTTLLNCLSERVTTGIITDGERLVNGHALDSSFQRSIGYVQQQDVHLPTSTVREALQFSAYLRQSNKISKKEKDDYVDYVIDLLEMTDYADALVGVAGEGLNVEQRKRLTIGVELVAKPKLLLFLDEPTSGLDSQTAWSICKLMRKLADHGQAILCTIHQPSALIMAEFDRLLFLQKGGRTAYFGELGENCQTMINYFEKYGADPCPKEANPAEWMLQVVGAAPGSHAKQDYFEVWRNSSEYQAVREEINRMEAELSKLPRDNDPEALLKYAAPLWKQYLLVSWRTIVQDWRSPGYIYSKIFLVVSAALFNGFSFFKAKNNMQGLQNQMFSVFMFFIPFNTLVQQMLPYFVKQRDVYEVREAPSRTFSWFAFIAGQITSEIPYQVAVGTIAFFCWYYPLGLYNNATPTDSVNPRGVLMWMLVTAFYVYTATMGQLCMSFSELADNAANLATLLFTMCLNFCGVLAGPDVLPGFWIFMYRCNPFTYLVQAMLSTGLANTFVKCAEREYVSVKPPNGESCSTYLDPYIKFAGGYFETRNDGSCAFCQMSSTNTFLKSVNSLYSERWRNFGIFIAFIAINIILTVIFYWLARVPKGNREKKNKK
  
Inhibitor
Name:
BDBM84148
Synonyms:
1-cyclohexyl-3-[(2S,3S)-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea | 1-cyclohexyl-3-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea | 1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea | MLS002474419 | SMR001398580 | cid_44202057
Type:
Small organic molecule
Emp. Form.:
C30H42N4O7S
Mol. Mass.:
602.742
SMILES:
COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO
Structure:
Search PDB for entries with ligand similarity: