Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50103210
Substrate
n/a
Meas. Tech.
ChEMBL_1461137 (CHEMBL3395462)
Ki
949±n/a nM
Citation
 Corte, JR; Fang, T; Hangeland, JJ; Friends, TJ; Rendina, AR; Luettgen, JM; Bozarth, JM; Barbera, FA; Rossi, KA; Wei, A; Ramamurthy, V; Morin, PE; Seiffert, DA; Wexler, RR; Quan, ML Pyridine and pyridinone-based factor XIa inhibitors. Bioorg Med Chem Lett 25:925-30 (2015) [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:
BDBM50103210
Synonyms:
CHEMBL3393379
Type:
Small organic molecule
Emp. Form.:
C28H33N3O2
Mol. Mass.:
443.5805
SMILES:
COc1cc(cc(n1)C(Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1)-c1ccccc1 |r,wU:19.20,wD:22.24,(-10.4,-3.24,;-9.34,-3.86,;-8,-3.09,;-8,-1.55,;-6.67,-.78,;-5.33,-1.55,;-5.33,-3.09,;-6.67,-3.86,;-4,-3.86,;-3.99,-5.4,;-5.33,-6.17,;-5.33,-7.71,;-6.66,-8.48,;-8,-7.71,;-8,-6.17,;-6.66,-5.4,;-2.66,-3.08,;-2.67,-1.54,;-3.73,-.93,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;2.67,1.54,;3.74,.92,;1.33,-.77,;,-1.54,;-6.67,.76,;-8,1.53,;-8,3.07,;-6.66,3.84,;-5.33,3.07,;-5.33,1.53,)|
Structure:
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