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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypsin | ||
| Ligand | BDBM50153049 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1564074 (CHEMBL3783215) | ||
| Ki | 101±n/a nM | ||
| Citation |  Corte, JR; Fang, T; Pinto, DJ; Orwat, MJ; Rendina, AR; Luettgen, JM; Rossi, KA; Wei, A; Ramamurthy, V; Myers, JE; Sheriff, S; Narayanan, R; Harper, TW; Zheng, JJ; Li, YX; Seiffert, DA; Wexler, RR; Quan, ML Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group. Bioorg Med Chem24:2257-72 (2016) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Trypsin | |||
| Name: | Trypsin | ||
| Synonyms: | Serine protease 1/Trypsin-2/Trypsin-3 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 2155713 | ||
| Components: | This complex has 3 components. | ||
| Component 1 | |||
| Name: | Serine protease 1 | ||
| Synonyms: | Alpha-trypsin chain 1 | Alpha-trypsin chain 2 | Beta-trypsin | Cationic trypsinogen | PRSS1 | Serine protease 1 | TRP1 | TRY1 | TRY1_HUMAN | TRYP1 | Thrombin & trypsin | Trypsin | Trypsin I | Trypsin-1 | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 26557.80 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P07477 | ||
| Residue: | 247 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Trypsin-2 | ||
| Synonyms: | Anionic trypsinogen | PRSS2 | Serine protease 2 | TRY2 | TRY2_HUMAN | TRYP2 | Thrombin & trypsin | Trypsin | Trypsin II | Trypsin-2 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 26479.43 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | ChEMBL_41517 | ||
| Residue: | 247 | ||
| Sequence: |
| ||
| Component 3 | |||
| Name: | Trypsin-3 | ||
| Synonyms: | Brain trypsinogen | Mesotrypsinogen | PRSS3 | PRSS4 | Serine protease 3 | Serine protease 4 | TRY3 | TRY3_HUMAN | TRY4 | Thrombin & trypsin | Trypsin | Trypsin III | Trypsin IV | Trypsin-3 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 32532.52 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | ChEMBL_216043 | ||
| Residue: | 304 | ||
| Sequence: |
| ||
| BDBM50153049 | |||
| n/a | |||
| Name | BDBM50153049 | ||
| Synonyms: | CHEMBL3781788 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C29H34N4O3 | ||
| Mol. Mass. | 486.6053 | ||
| SMILES | COC(=O)Nc1ccc(cc1)-c1ccnc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:28.30,17.19,wD:31.34,(-9.07,8.31,;-8,7.69,;-8,6.15,;-9.07,5.54,;-6.67,5.38,;-6.66,3.84,;-5.33,3.07,;-5.33,1.53,;-6.67,.76,;-8,1.53,;-8,3.07,;-6.67,-.78,;-8,-1.55,;-8,-3.09,;-6.67,-3.86,;-5.33,-3.09,;-5.33,-1.55,;-4,-3.86,;-3.99,-5.4,;-5.33,-6.17,;-5.33,-7.71,;-6.66,-8.48,;-8,-7.71,;-8,-6.17,;-6.66,-5.4,;-2.66,-3.08,;-2.67,-1.54,;-3.73,-.93,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;2.67,1.54,;3.74,.92,;1.33,-.77,;,-1.54,)| | ||
| Structure | 
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