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Enter Data
| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Plasma kallikrein | ||
| Ligand | BDBM50092336 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_809738 (CHEMBL2016157) | ||
| IC50 | 710±n/a nM | ||
| Citation |  Liang, G; Chen, X; Aldous, S; Pu, SF; Mehdi, S; Powers, E; Xia, T; Wang, R Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening. Bioorg Med Chem Lett22:2450-5 (2012) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Plasma kallikrein | |||
| Name: | Plasma kallikrein | ||
| Synonyms: | Fletcher factor | KLK3 | KLKB1 | KLKB1_HUMAN | Kallikrein | Kininogenin | Plasma kallikrein heavy chain | Plasma kallikrein light chain | Plasma prekallikrein | ||
| Type: | Protein | ||
| Mol. Mass.: | 71391.16 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P03952 | ||
| Residue: | 638 | ||
| Sequence: |
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| BDBM50092336 | |||
| n/a | |||
| Name | BDBM50092336 | ||
| Synonyms: | 3-{2-[(4-Aminomethyl-cyclohexanecarbonyl)-amino]-3-[4-(pyrimidin-2-yloxy)-phenyl]-propionylamino}-benzoic acid | CHEMBL70520 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H31N5O5 | ||
| Mol. Mass. | 517.5762 | ||
| SMILES | NCC1CC[C@@H](CC1)C(=O)NC(Cc1ccc(Oc2ncccn2)cc1)C(=O)Nc1cccc(c1)C(O)=O |wD:5.8,(-5.57,-7.73,;-4.24,-8.5,;-2.91,-7.73,;-2.91,-6.19,;-1.58,-5.42,;-.25,-6.19,;-.25,-7.73,;-1.58,-8.5,;1.08,-5.42,;1.1,-3.88,;2.41,-6.21,;3.74,-5.44,;3.76,-3.9,;4.53,-2.55,;3.74,-1.24,;4.49,.11,;6.05,.13,;6.8,1.46,;8.34,1.49,;9.11,.16,;10.65,.16,;11.42,1.51,;10.62,2.84,;9.08,2.82,;6.82,-1.2,;6.07,-2.55,;5.09,-6.21,;5.09,-7.75,;6.42,-5.44,;7.75,-6.21,;7.73,-7.75,;9.06,-8.52,;10.41,-7.77,;10.41,-6.21,;9.08,-5.44,;11.74,-5.44,;13.07,-6.21,;11.74,-3.9,)| | ||
| Structure | 
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