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Target
Coagulation factor XI
Ligand
BDBM50612136
Substrate
n/a
Meas. Tech.
ChEMBL_2286144
Kd
19900±n/a nM
Citation
 Boothello, RS; Sankaranarayanan, NV; Afosah, DK; Karuturi, R; Al-Horani, RA; Desai, UR Studies on fragment-based design of allosteric inhibitors of human factor XIa. Bioorg Med Chem 28:0 (2020) [PubMed] 
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:
BDBM50612136
Synonyms:
CHEMBL5271926
Type:
Small organic molecule
Emp. Form.:
C37H34N4Na2O10S2
Mol. Mass.:
804.796
SMILES:
[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1ccc(cc1)-c1nc2ccccc2c(=O)n1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-n1c(nc2ccccc2c1=O)-c1ccc(-[#8]S([#8-])(=O)=O)cc1
Structure:
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