Reaction Details  Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50525775
Substrate
n/a
Meas. Tech.
ChEMBL_1898061 (CHEMBL4400096)
Ki
189±n/a nM
Citation
 Clark, CG; Rossi, KA; Corte, JR; Fang, T; Smallheer, JM; De Lucca, I; Nirschl, DS; Orwat, MJ; Pinto, DJP; Hu, Z; Wang, Y; Yang, W; Jeon, Y; Ewing, WR; Myers, JE; Sheriff, S; Lou, Z; Bozarth, JM; Wu, Y; Rendina, A; Harper, T; Zheng, J; Xin, B; Xiang, Q; Luettgen, JM; Seiffert, DA; Wexler, RR; Lam, PYS Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg Med Chem Lett 29:0 (2019) [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:
BDBM50525775
Synonyms:
CHEMBL4441354
Type:
Small organic molecule
Emp. Form.:
C30H26Cl2N8O3
Mol. Mass.:
617.485
SMILES:
COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)N(C)C(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Structure:
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