Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339916
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
140±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:
BDBM339916
Synonyms:
US9758480, 148
Type:
Small organic molecule
Emp. Form.:
C29H40FN5O4S
Mol. Mass.:
573.722
SMILES:
COC(=O)Nc1nc2ccc(NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H]3CC[C@@H](CC3)[C@H](N)CF)C3CCCCC3)cc2s1 |r,wU:21.21,15.32,14.13,27.29,wD:24.28,(-10.07,-11.09,;-8.53,-11.09,;-7.76,-9.76,;-6.22,-9.76,;-8.53,-8.43,;-10.07,-8.43,;-10.98,-9.67,;-12.44,-9.2,;-13.77,-9.97,;-15.11,-9.2,;-15.11,-7.66,;-16.44,-6.89,;-17.78,-7.66,;-17.78,-9.2,;-19.11,-6.89,;-19.59,-5.42,;-21.13,-5.42,;-21.6,-6.89,;-20.36,-7.79,;-20.36,-9.33,;-19.02,-10.1,;-21.69,-10.1,;-21.69,-11.64,;-23.02,-12.41,;-24.36,-11.64,;-24.36,-10.1,;-23.02,-9.33,;-25.69,-12.41,;-27.02,-11.64,;-25.69,-13.95,;-27.02,-14.72,;-18.82,-4.09,;-17.28,-4.09,;-16.51,-2.75,;-17.28,-1.42,;-18.82,-1.42,;-19.59,-2.75,;-13.77,-6.89,;-12.44,-7.66,;-10.98,-7.18,)|
Structure:
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