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Target
Endoplasmic reticulum chaperone BiP
Ligand
BDBM50088528
Substrate
n/a
Meas. Tech.
ChEMBL_1495662 (CHEMBL3578650)
IC50
300±n/a nM
Citation
 Lacoske, MH; Theodorakis, EA Spirotetronate polyketides as leads in drug discovery. J Nat Prod 78:562-75 (2015) [PubMed]  Article 
Target
Name:
Endoplasmic reticulum chaperone BiP
Synonyms:
3.6.4.10 | 78 kDa glucose-regulated protein | BIP_HUMAN | BiP | Binding-immunoglobulin protein | Endoplasmic reticulum chaperone BiP | Endoplasmic reticulum lumenal Ca(2+)-binding protein grp78 | GRP-78 | GRP78 | HSP70 family protein 5 | HSPA5 | Heat shock 70 kDa protein 5 | Heat shock protein 70 family protein 5 | Heat shock protein family A member 5 | Immunoglobulin heavy chain-binding protein | Synonyms=GRP78
Type:
n/a
Mol. Mass.:
72312.92
Organism:
Homo sapiens (Human)
Description:
P11021
Residue:
654
Sequence:
MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
  
Inhibitor
Name:
BDBM50088528
Synonyms:
CHEMBL3576921
Type:
Small organic molecule
Emp. Form.:
C61H94O18
Mol. Mass.:
1115.3883
SMILES:
[H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@]([H])(O[C@@H]3[C@H](C)CCC[C@]4(C)C=C(C)[C@H](C)C[C@]44OC(=O)C(=C4O)C(=O)[C@@]4(CC)[C@]5([H])[C@@H](C)C(=O)C[C@H](O)[C@@]5([H])C=C(C)[C@@]4([H])\C(CC)=C/[C@H](CO)C[C@H]3C)O[C@@H]2C)[C@H](O)[C@@H]1OC |r,wU:39.39,60.64,58.61,48.51,36.37,26.27,25.25,71.76,22.23,19.20,18.18,15.16,82.90,80.87,12.13,1.0,3.3,5.5,65.70,wD:51.54,53.56,75.81,31.32,78.85,11.11,7.7,c:45,74,t:34,66,(-10.48,8.45,;-9.55,8.89,;-8.05,8.71,;-7.15,9.97,;-5.93,9.85,;-7.8,11.37,;-7.08,12.37,;-9.33,11.51,;-9.84,12.63,;-10.22,10.26,;-8.91,7.49,;-9.8,6.24,;-11.34,6.38,;-11.76,7.32,;-12.23,5.13,;-11.57,3.76,;-12.49,3.32,;-10.92,2.36,;-11.82,1.1,;-11.18,-.3,;-10.16,-.4,;-12.07,-1.55,;-13.58,-1.37,;-14.51,-1.8,;-12.94,-2.77,;-13.84,-4.03,;-15.24,-3.38,;-14.93,-2.19,;-16.78,-3.28,;-18.25,-3.74,;-19.45,-4.7,;-20.23,-6.03,;-20.45,-4.82,;-21.44,-5.05,;-22.88,-5.6,;-23.83,-4.82,;-23.12,-7.12,;-24.27,-7.56,;-21.93,-8.09,;-20.47,-7.55,;-18.64,-7.59,;-18.05,-9.01,;-16.84,-9.23,;-19.31,-10.34,;-20.15,-9.05,;-21.29,-9.53,;-18.05,-11.24,;-18.57,-12.35,;-16.56,-11.62,;-15.39,-12.62,;-15.58,-13.63,;-17.13,-13.06,;-17.76,-12.25,;-18.66,-13.26,;-19.4,-12.28,;-19.25,-14.68,;-20.47,-14.84,;-18.31,-15.9,;-16.79,-15.7,;-16.04,-16.68,;-16.19,-14.28,;-15.57,-15.1,;-14.67,-14.09,;-14.07,-12.66,;-12.85,-12.5,;-15.03,-11.44,;-14.03,-11.65,;-13.67,-10.72,;-12.7,-11.93,;-11.49,-11.75,;-12.66,-9.55,;-12.15,-8.1,;-10.61,-8.35,;-9.84,-7.39,;-12.18,-6.56,;-12.78,-5.14,;-11.75,-4.47,;-14.25,-0,;-13.35,1.25,;-13.78,2.19,;-10.06,3.58,;-9.64,2.64,;-9.16,4.84,;-7.63,4.69,;-6.92,5.7,)|
Structure:
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