Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM335975
Substrate
n/a
Meas. Tech.
Enzyme Inhibition Assay
Ki
<5.00±n/a nM
Citation
 Pinto, DJ; Clarke, CG; Smith, II, LM; Orwat, MJ; Jeon, Y; Corte, JR Tetrahydroisoquinolines containing substituted azoles as factor XIa inhibitors US Patent  US9738655 Publication Date 8/22/2017 
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:
BDBM335975
Synonyms:
4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- carbonyl)-5-(4-(pyrrolidin- 1-yl)piperidin-1-yl)- 1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, 2 TFA salt | US9738655, Example 203 | US9738655, Example 204
Type:
Small organic molecule
Emp. Form.:
C36H38ClN5O5
Mol. Mass.:
656.17
SMILES:
OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1 |c:39|
Structure:
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