| Reaction Details |
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 | Report a problem with these data |
| Target | Heat shock protein HSP 90-alpha/90-beta |
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| Ligand | BDBM50485868 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_862684 (CHEMBL2174232) |
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| IC50 | 20±n/a nM |
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| Citation |  Kim, SH; Bajji, A; Tangallapally, R; Markovitz, B; Trovato, R; Shenderovich, M; Baichwal, V; Bartel, P; Cimbora, D; McKinnon, R; Robinson, R; Papac, D; Wettstein, D; Carlson, R; Yager, KM Discovery of (2S)-1-[4-(2-{6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)piperidin-1-yl]-2-hydroxypropan-1-one (MPC-3100), a purine-based Hsp90 inhibitor. J Med Chem55:7480-501 (2012) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Heat shock protein HSP 90-alpha/90-beta |
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| Name: | Heat shock protein HSP 90-alpha/90-beta |
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| Synonyms: | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 | Heat shock protein HSP90 |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of EBI is 29664 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Heat shock protein HSP 90-alpha |
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| Synonyms: | HS90A_HUMAN | HSP 86 | HSP86 | HSP90A | HSP90AA1 | HSPC1 | HSPCA | Heat Shock Protein 90 (Hsp90) | Heat shock 86 kDa | Heat shock protein HSP 90 (HSP90) | Heat shock protein HSP 90-alpha (HSP90) | Heat shock protein HSP 90-alpha (HSP90A) | LAP-2 | LPS-associated protein 2 | Lipopolysaccharide-associated protein 2 | Renal carcinoma antigen NY-REN-38 | heat shock protein 90kDa alpha (cytosolic), class A member 1 isoform 2 |
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| Type: | Molecular Chaperone |
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| Mol. Mass.: | 84623.45 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P07900 |
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| Residue: | 732 |
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| Sequence: | MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME
ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM
GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED
KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN
PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN
IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC
LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY
CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT
LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV
TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK
DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE
GDDDTSRMEEVD
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| Component 2 |
| Name: | Heat shock protein HSP 90-beta |
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| Synonyms: | HS90B_HUMAN | HSP 84 | HSP 90 | HSP90AB1 | HSP90B | HSPC2 | HSPCB | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 (Hsp90) |
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| Type: | Molecular Chaperone |
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| Mol. Mass.: | 83229.45 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P08238 |
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| Residue: | 724 |
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| Sequence: | MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT
DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG
ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK
VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE
DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE
YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV
FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA
EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ
KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG
LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA
NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE
TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM
EEVD
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| BDBM50485868 |
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| n/a |
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| Name | BDBM50485868 |
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| Synonyms: | CHEMBL2170484 |
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| Type | Small organic molecule |
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| Emp. Form. | C22H25BrN6OS |
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| Mol. Mass. | 501.443 |
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| SMILES | Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4CCCc4cc3Br)nc12 |
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| Structure | 
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