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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypsin | ||
| Ligand | BDBM50063593 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1463487 (CHEMBL3399897) | ||
| Ki | >6000±n/a nM | ||
| Citation |  Pinto, DJ; Smallheer, JM; Corte, JR; Austin, EJ; Wang, C; Fang, T; Smith, LM; Rossi, KA; Rendina, AR; Bozarth, JM; Zhang, G; Wei, A; Ramamurthy, V; Sheriff, S; Myers, JE; Morin, PE; Luettgen, JM; Seiffert, DA; Quan, ML; Wexler, RR Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett25:1635-42 (2015) [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: |
| ||
| BDBM50063593 | |||
| n/a | |||
| Name | BDBM50063593 | ||
| Synonyms: | CHEMBL3398621 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C26H29ClN6O | ||
| Mol. Mass. | 477.001 | ||
| SMILES | C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:10.11,1.0,wD:4.7,(-14.25,4.3,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)| | ||
| Structure | 
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