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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50547871
Substrate
n/a
Meas. Tech.
ChEMBL_2019376 (CHEMBL4672954)
IC50
0.050000±n/a nM
Citation
 Sabnis, RW Novel Pyrido-pyrimidinones and Pteridinones as Endoribonuclease Inositol Requiring Enzyme 1 (IRE1?) Inhibitors for Treating Cancer. ACS Med Chem Lett 11:2344-2345 (2020) [PubMed]  Article
Target
Name:
Serine/threonine-protein kinase/endoribonuclease IRE1
Synonyms:
ERN1 | ERN1_HUMAN | Endoplasmic reticulum-to-nucleus signaling 1 | Endoribonuclease | IRE1 | IRE1a | Inositol requiring enzyme 1 (IRE-1alpha) | Inositol-requiring enzyme 1 (IRE1a) | Inositol-requiring protein 1 | Inositol-requiring protein 1 (IRE1a) | Ire1-alpha | Serine/threonine-protein kinase | Serine/threonine-protein kinase/endoribonuclease IRE1 | Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha | hIRE1p
Type:
Enzyme
Mol. Mass.:
109731.20
Organism:
Homo sapiens (Human)
Description:
O75460
Residue:
977
Sequence:
MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKVMHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSRDVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQKELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSGSSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHEPPEPQPPVTPDAL
  
Inhibitor
Name:
BDBM50547871
Synonyms:
CHEMBL4757194
Type:
Small organic molecule
Emp. Form.:
C33H40F2N6O4S
Mol. Mass.:
654.77
SMILES:
COCCN(C)[C@H]1CC[C@@H](CC1)Nc1ncc2cc(-c3ccc(NS(=O)(=O)Cc4ccc(F)cc4)c(F)c3)c(=O)n(C(C)C)c2n1 |r,wU:6.5,wD:9.12,(61.16,-1.54,;61.15,-3.08,;62.47,-3.86,;62.46,-5.4,;63.79,-6.18,;63.78,-7.72,;65.13,-5.42,;65.14,-3.88,;66.47,-3.12,;67.81,-3.9,;67.8,-5.44,;66.46,-6.2,;69.15,-3.13,;70.48,-3.91,;71.82,-3.14,;73.15,-3.92,;73.14,-5.46,;74.46,-6.22,;74.46,-7.76,;75.79,-8.54,;75.79,-10.08,;77.12,-10.85,;78.46,-10.08,;79.79,-10.85,;81.12,-10.07,;80.34,-8.73,;81.89,-8.73,;82.46,-10.85,;83.79,-10.07,;85.13,-10.85,;86.46,-10.07,;86.46,-8.53,;87.79,-7.76,;85.11,-7.77,;83.79,-8.54,;78.45,-8.53,;79.79,-7.76,;77.12,-7.77,;73.13,-8.53,;73.13,-10.07,;71.79,-7.76,;70.46,-8.52,;69.13,-7.75,;70.45,-10.06,;71.8,-6.21,;70.48,-5.44,)|
Structure:
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