Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339905
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
65.0±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:
BDBM339905
Synonyms:
US9758480, 118
Type:
Small organic molecule
Emp. Form.:
C35H38FN5O5S
Mol. Mass.:
659.77
SMILES:
N[C@H](CF)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@H]([C@H]1C(=O)Nc1ccc2[nH]c(cc2c1)C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1 |r,wU:15.45,4.3,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,-29.94,;-8.46,-27.27,;-10,-27.27,;-10.77,-25.94,;-9.23,-28.6,;-10.77,-28.6,;-12.31,-28.6,;-13.08,-29.94,;-12.31,-31.27,;-10.77,-31.27,;-10,-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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