Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339900
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
93.0±n/a nM
Citation
 Ikuma, Y; Fukuda, N; Iwata, M; Kimura, H; Suzuki, K 1-(cycloalkyl-carbonyl)proline derivative US Patent  US9758480 Publication Date 9/12/2017 
Target
Name:
Coagulation factor XI
Synonyms:
Coagulation factor XIa | Coagulation factor XIa heavy chain | Coagulation factor XIa light chain | F11 | FA11_HUMAN | FXI | Factor XIa | Factor XIa (fXIa) | PTA | Plasma thromboplastin antecedent
Type:
Enzyme
Mol. Mass.:
70130.58
Organism:
Homo sapiens (Human)
Description:
P03951
Residue:
625
Sequence:
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
  
Inhibitor
Name:
BDBM339900
Synonyms:
US9758480, 102
Type:
Small organic molecule
Emp. Form.:
C30H40FN3O6
Mol. Mass.:
557.6535
SMILES:
CO[C@H]1CCC(CC1)[C@@H]1CCN([C@@H]1C(=O)Nc1ccc2oc(cc2c1)C(O)=O)C(=O)[C@H]1CC[C@@H](CC1)[C@H](N)CF |r,wU:30.33,8.8,12.14,36.41,2.1,wD:33.40,(8.57,.19,;9.34,-1.14,;8.57,-2.48,;9.34,-3.81,;8.57,-5.14,;7.03,-5.14,;6.26,-3.81,;7.03,-2.48,;6.26,-6.48,;4.72,-6.48,;4.24,-7.94,;5.49,-8.85,;6.73,-7.94,;8.06,-8.71,;8.06,-10.25,;9.4,-7.94,;10.73,-8.71,;10.73,-10.25,;12.07,-11.02,;13.4,-10.25,;14.86,-10.73,;15.77,-9.48,;14.86,-8.24,;13.4,-8.71,;12.07,-7.94,;17.31,-9.48,;18.08,-10.82,;18.08,-8.15,;5.49,-10.39,;6.82,-11.16,;4.15,-11.16,;4.15,-12.7,;2.82,-13.47,;1.48,-12.7,;1.48,-11.16,;2.82,-10.39,;.15,-13.47,;-1.18,-12.7,;.15,-15.01,;-1.18,-15.78,)|
Structure:
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