Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM339897
Substrate
n/a
Meas. Tech.
Inhibition Assay
IC50
220±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:
BDBM339897
Synonyms:
US9758480, 55
Type:
Small organic molecule
Emp. Form.:
C30H40FN3O5
Mol. Mass.:
541.6541
SMILES:
Cc1c(oc2ccc(NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H]3CC[C@@H](CC3)[C@H](N)CF)C3CCCCC3)cc12)C(O)=O |r,wU:12.29,11.10,18.18,24.26,wD:21.25,(3.72,1.62,;3.24,.16,;4.14,-1.09,;3.24,-2.33,;1.77,-1.86,;.44,-2.63,;-.89,-1.86,;-.89,-.32,;-2.23,.45,;-3.56,-.32,;-3.56,-1.86,;-4.89,.45,;-5.37,1.92,;-6.91,1.92,;-7.38,.45,;-6.14,-.49,;-6.14,-2.03,;-4.81,-2.8,;-7.47,-2.8,;-7.47,-4.37,;-8.83,-5.15,;-10.18,-4.37,;-10.18,-2.8,;-8.83,-2.02,;-11.54,-5.15,;-12.89,-4.37,;-11.54,-6.71,;-12.89,-7.49,;-4.6,3.25,;-3.06,3.25,;-2.29,4.59,;-3.06,5.92,;-4.6,5.92,;-5.37,4.59,;.44,.45,;1.77,-.32,;5.68,-1.09,;6.45,.25,;6.45,-2.42,)|
Structure:
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