Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50458535
Substrate
n/a
Meas. Tech.
ChEMBL_1764047 (CHEMBL4199294)
Ki
0.300000±n/a nM
Citation
 Quan, ML; Pinto, DJP; Smallheer, JM; Ewing, WR; Rossi, KA; Luettgen, JM; Seiffert, DA; Wexler, RR Factor XIa Inhibitors as New Anticoagulants. J Med Chem 61:7425-7447 (2018) [PubMed]  Article 
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:
BDBM50458535
Synonyms:
CHEMBL4203066
Type:
Small organic molecule
Emp. Form.:
C25H34N6O4
Mol. Mass.:
482.5753
SMILES:
COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:30.33,14.26,wD:27.29,(54.73,-42.06,;53.82,-40.81,;52.29,-40.97,;51.66,-42.37,;51.39,-39.72,;49.86,-39.88,;49.23,-41.29,;47.69,-41.44,;46.79,-40.19,;45.27,-40.35,;44.49,-41.68,;42.99,-41.36,;42.83,-39.83,;44.24,-39.2,;41.5,-39.06,;41.5,-37.52,;42.84,-36.75,;42.84,-35.21,;44.33,-34.81,;45.42,-35.89,;46.91,-35.48,;45.03,-37.38,;47.42,-38.79,;48.95,-38.63,;40.16,-39.82,;38.83,-39.05,;38.84,-37.51,;37.5,-39.82,;36.17,-39.04,;34.84,-39.82,;34.84,-41.36,;33.5,-42.13,;32.17,-41.36,;36.17,-42.12,;37.5,-41.36,)|
Structure:
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