Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339908
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
195±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:
BDBM339908
Synonyms:
4-Methoxybutyl 5-({(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-L-prolyl}amino)-1-benzofuran-2-carboxylate | US9758480, 130
Type:
Small organic molecule
Emp. Form.:
C29H38FN3O4S
Mol. Mass.:
543.693
SMILES:
N[C@H](CF)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@H]([C@H]1C(=O)Nc1ccc2sc(cc2c1)C(O)=O)C1CCCCC1 |r,wU:15.35,4.3,wD:7.10,16.18,1.0,(4.65,-39.21,;3.18,-38.73,;2.04,-39.76,;2.36,-41.27,;2.86,-37.22,;1.4,-36.75,;1.08,-35.24,;2.22,-34.21,;3.69,-34.69,;4.01,-36.19,;1.9,-32.7,;.44,-32.23,;3.05,-31.67,;4.55,-31.99,;5.32,-30.66,;4.29,-29.52,;2.89,-30.14,;1.55,-29.37,;1.55,-27.83,;.22,-30.14,;-1.12,-29.37,;-1.12,-27.83,;-2.45,-27.06,;-3.78,-27.83,;-5.25,-27.36,;-6.15,-28.6,;-5.25,-29.85,;-3.78,-29.37,;-2.45,-30.14,;-7.69,-28.6,;-8.46,-27.27,;-8.46,-29.94,;4.61,-28.01,;3.47,-26.98,;3.79,-25.47,;5.25,-25,;6.4,-26.03,;6.08,-27.53,)|
Structure:
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