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Target
Coagulation factor XI
Ligand
BDBM142927
Substrate
n/a
Meas. Tech.
In Vitro Assays
Ki
<5.00±n/a nM
Citation
 Corte, JR; Fang, T; Decicco, CP; Pinto, DJ; Rossi, KA; Hu, Z; Jeon, Y; Quan, ML; Smallheer, JM; Wang, Y; Yang, W Macrocycles as factor XIA inhibitors US Patent  US11136327 Publication Date 10/5/2021 
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:
BDBM142927
Synonyms:
US11136327, Example II-13 | US8940720, II-13 | US9802939, II-13
Type:
Small organic molecule
Emp. Form.:
C28H36F3N5O3
Mol. Mass.:
547.6123
SMILES:
COC(=O)Nc1ccc-2c(NC(CCCC[C@H](NC(=O)C3CC[C@H](CN)CC3)c3cc-2ccn3)C(F)(F)F)c1 |r,wU:16.16,wD:23.23,(11.38,-1.36,;10.29,-.28,;8.8,-.67,;8.41,-2.16,;7.72,.42,;6.23,.02,;5.83,-1.47,;4.34,-1.87,;3.25,-.78,;3.65,.71,;1.96,2.31,;1.96,3.85,;.62,4.62,;-.71,3.85,;-.71,2.31,;-2.05,1.54,;-2.05,,;-3.38,-.77,;-4.71,,;-4.71,1.54,;-6.05,-.77,;-6.05,-2.31,;-7.38,-3.08,;-8.71,-2.31,;-10.05,-3.08,;-10.05,-4.62,;-8.71,-.77,;-7.38,0,;-.71,-.77,;.78,-.37,;1.86,-1.46,;1.47,-2.95,;-.02,-3.35,;-1.11,-2.26,;3.29,4.62,;4.62,3.85,;3.29,6.16,;4.62,5.39,;5.14,1.11,)|
Structure:
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