Reaction Details |
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Target | Genome polyprotein |
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Ligand | BDBM50136005 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_158779 (CHEMBL772935) |
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Ki | 5000±n/a nM |
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Citation | Guo, Z; Durkin, J; Fischmann, T; Ingram, R; Prongay, A; Zhang, R; Madison, V Application of the lambda-dynamics method to evaluate the relative binding free energies of inhibitors to HCV protease. J Med Chem46:5360-4 (2003) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Genome polyprotein |
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Name: | Genome polyprotein |
Synonyms: | Human rhinovirus A protease | Human rhinovirus B 3A protease |
Type: | PROTEIN |
Mol. Mass.: | 44361.04 |
Organism: | Human rhinovirus B |
Description: | ChEMBL_158953 |
Residue: | 401 |
Sequence: | AFRPCNVNTKIGNAKCCPFVCGKAVTFKDRSTCSTYNLSSSLHHILEEDKRRRQVVDVMS
AIFQGPISLDAPPPPAIADLLQSVRTPRVIKYCQIIMGHPAECQVERDLNIANSIIAIIA
NIISIAGIIFVIYKLFCSLQGPYSGEPKPKTKVPERRVVAQGPEEEFGRSILKNNTCVIT
TGNGKFTGLGIHDRILIIPTHADPGREVQVNGVHTKVLDSYDLYNRDGVKLEITVIQLDR
NEKFRDIRKYIPETEDDYPECNLALSANQDEPTIIKVGDVVSYGNILLSGNQTARMLKYN
YPTKSGYCGGVLYKIGQILGIHVGGNGRDGFSAMLLRSYFTGQIKVNKHATECGLPDIQT
IHTPSKTKLQPSVFYDVFPGSKEPAVLTDNDPRLEVNFKEA
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BDBM50136005 |
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n/a |
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Name | BDBM50136005 |
Synonyms: | (S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-((R)-(S)-1-{1-[(R)-(R)-1-((S)-1-carboxy-2-ethylsulfanyl-ethylcarbamoyl)-2-cyclohexyl-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-3-methyl-butylcarbamoyl)-butyric acid | CHEMBL133925 |
Type | Small organic molecule |
Emp. Form. | C37H62N6O12S |
Mol. Mass. | 814.986 |
SMILES | CCSC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O |
Structure |
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