Reaction Details | |||
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Report a problem with these data | |||
Target | Prothrombin | ||
Ligand | BDBM50082040 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_208887 (CHEMBL814944) | ||
Ki | 0.27±n/a nM | ||
Citation | Hoffmann, D; Kramer, B; Washio, T; Steinmetzer, T; Rarey, M; Lengauer, T Two-stage method for protein-ligand docking. J Med Chem42:4422-33 (1999) [PubMed] | ||
More Info.: | Get all data from this article, Assay Method | ||
Prothrombin | |||
Name: | Prothrombin | ||
Synonyms: | Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin precursor | THRB_HUMAN | Thrombin heavy chain | Thrombin light chain | ||
Type: | Protein | ||
Mol. Mass.: | 70029.57 | ||
Organism: | Homo sapiens (Human) | ||
Description: | P00734 | ||
Residue: | 622 | ||
Sequence: |
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BDBM50082040 | |||
n/a | |||
Name | BDBM50082040 | ||
Synonyms: | (S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid (4-carbamimidoylmethyl-cyclohexyl)-amide | CHEMBL138049 | ||
Type | Small organic molecule | ||
Emp. Form. | C29H39N5O4S | ||
Mol. Mass. | 553.716 | ||
SMILES | NC(=N)C[C@H]1CC[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1 |wU:13.13,4.3,7.10,wD:20.30,(20.28,-11.51,;18.93,-10.74,;18.93,-9.2,;17.6,-11.51,;16.27,-10.74,;14.94,-11.51,;13.61,-10.74,;13.61,-9.2,;14.94,-8.43,;16.27,-9.2,;12.28,-8.45,;10.95,-9.22,;10.93,-10.76,;9.62,-8.45,;10.09,-6.98,;8.85,-6.07,;7.59,-6.98,;8.08,-8.45,;6.73,-9.22,;6.73,-10.76,;5.4,-8.45,;5.4,-6.91,;5.79,-5.42,;7.29,-5,;7.68,-3.51,;6.59,-2.41,;5.07,-2.83,;4.7,-4.32,;4.07,-9.22,;2.74,-8.45,;3.51,-7.12,;1.97,-9.78,;1.38,-7.68,;1.38,-6.14,;2.71,-5.37,;2.71,-3.83,;1.38,-3.06,;.05,-3.86,;.05,-5.37,)| | ||
Structure |