Reaction Details |
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Target | Heat shock protein HSP 90-alpha/90-beta |
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Ligand | BDBM50486046 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_883045 (CHEMBL2210689) |
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IC50 | 59±n/a nM |
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Citation | Bussenius, J; Blazey, CM; Aay, N; Anand, NK; Arcalas, A; Baik, T; Bowles, OJ; Buhr, CA; Costanzo, S; Curtis, JK; DeFina, SC; Dubenko, L; Heuer, TS; Huang, P; Jaeger, C; Joshi, A; Kennedy, AR; Kim, AI; Lara, K; Lee, J; Li, J; Lougheed, JC; Ma, S; Malek, S; Manalo, JC; Martini, JF; McGrath, G; Nicoll, M; Nuss, JM; Pack, M; Peto, CJ; Tsang, TH; Wang, L; Womble, SW; Yakes, M; Zhang, W; Rice, KD Discovery of XL888: a novel tropane-derived small molecule inhibitor of HSP90. Bioorg Med Chem Lett22:5396-404 (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 |
Synonyms: | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 | Heat shock protein HSP90 |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of EBI is 29664 |
Components: | This complex has 2 components. |
Component 1 |
Name: | Heat shock protein HSP 90-alpha |
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 |
Type: | Molecular Chaperone |
Mol. Mass.: | 84623.45 |
Organism: | Homo sapiens (Human) |
Description: | P07900 |
Residue: | 732 |
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 |
Synonyms: | HS90B_HUMAN | HSP 84 | HSP 90 | HSP90AB1 | HSP90B | HSPC2 | HSPCB | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 (Hsp90) |
Type: | Molecular Chaperone |
Mol. Mass.: | 83229.45 |
Organism: | Homo sapiens (Human) |
Description: | P08238 |
Residue: | 724 |
Sequence: | MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT
DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG
ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK
VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE
DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE
YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV
FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA
EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ
KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG
LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA
NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE
TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM
EEVD
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BDBM50486046 |
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n/a |
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Name | BDBM50486046 |
Synonyms: | CHEMBL2204519 |
Type | Small organic molecule |
Emp. Form. | C38H48N8O3 |
Mol. Mass. | 664.8395 |
SMILES | C[C@H](NC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1ccc(C(N)=O)c(NC2CCC2)c1)c1ccc(cc1)N1CCN(C)CC1 |r,TLB:8:11:13.14:18.17.16,THB:19:17:13.14:11| |
Structure |
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