Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM350494
Substrate
n/a
Meas. Tech.
In Vitro Assay
Ki
153±n/a nM
Citation
 Pinto, DJ; Corte, JR; Yang, W; Ewing, WR Macrocycles as factor XIa inhibitors US Patent  US10208068 Publication Date 2/19/2019 
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:
BDBM350494
Synonyms:
US10208068, Example 207
Type:
Small organic molecule
Emp. Form.:
C28H26ClF2N8O4
Mol. Mass.:
612.007
SMILES:
COC(=O)Nc1ccc2-c3cnc(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1nnn(c1C)-c1c(F)ccc(Cl)c1F |r,wU:18.19,14.27,(9.33,-2.55,;8.24,-1.46,;8.64,.02,;10.13,.42,;7.55,1.11,;6.06,.71,;5.66,-.77,;4.18,-1.17,;3.09,-.08,;1.6,-.48,;.83,-1.81,;-.68,-1.49,;-.84,.04,;.57,.66,;-2.17,.81,;-2.17,2.35,;-.84,3.12,;-.84,4.66,;.5,5.43,;.5,6.97,;1.83,4.66,;2.92,5.75,;2.4,2.49,;3.48,1.41,;4.97,1.8,;-3.51,.04,;-4.84,.81,;-4.84,2.35,;-6.17,.04,;-7.58,.66,;-8.61,-.48,;-7.84,-1.81,;-6.33,-1.49,;-5.25,-2.58,;-8.24,-3.3,;-9.73,-3.7,;-10.82,-2.61,;-10.13,-5.19,;-9.04,-6.28,;-7.55,-5.88,;-6.46,-6.97,;-7.15,-4.39,;-5.66,-3.99,)|
Structure:
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