Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339914
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
916±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:
BDBM339914
Synonyms:
US9758480, 146
Type:
Small organic molecule
Emp. Form.:
C29H37F2N3O5
Mol. Mass.:
545.618
SMILES:
N[C@H](C(F)F)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@H]([C@H]1C(=O)Nc1ccc2oc(cc2c1)C(O)=O)C1CCCCC1 |r,wU:8.11,16.36,17.19,1.0,wD:5.4,(-27.02,-11.64,;-25.69,-12.41,;-25.69,-13.95,;-27.02,-14.72,;-24.36,-14.72,;-24.36,-11.64,;-23.02,-12.41,;-21.69,-11.64,;-21.69,-10.1,;-23.02,-9.33,;-24.36,-10.1,;-20.36,-9.33,;-19.02,-10.1,;-20.36,-7.79,;-21.6,-6.89,;-21.13,-5.42,;-19.59,-5.42,;-19.11,-6.89,;-17.78,-7.66,;-17.78,-9.2,;-16.44,-6.89,;-15.11,-7.66,;-15.11,-9.2,;-13.77,-9.97,;-12.44,-9.2,;-10.98,-9.67,;-10.07,-8.43,;-10.98,-7.18,;-12.44,-7.66,;-13.77,-6.89,;-8.53,-8.43,;-7.76,-9.76,;-7.76,-7.09,;-18.82,-4.09,;-17.28,-4.09,;-16.51,-2.75,;-17.28,-1.42,;-18.82,-1.42,;-19.59,-2.75,)|
Structure:
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