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Target
Coagulation factor XI
Ligand
BDBM50153061
Substrate
n/a
Meas. Tech.
ChEBML_1563872
Ki
144±n/a nM
Citation
 Corte, JR; Fang, T; Pinto, DJ; Orwat, MJ; Rendina, AR; Luettgen, JM; Rossi, KA; Wei, A; Ramamurthy, V; Myers, JE; Sheriff, S; Narayanan, R; Harper, TW; Zheng, JJ; Li, YX; Seiffert, DA; Wexler, RR; Quan, ML Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group. Bioorg Med Chem 24:2257-72 (2016) [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:
BDBM50153061
Synonyms:
CHEMBL3781468
Type:
Small organic molecule
Emp. Form.:
C30H33N5O
Mol. Mass.:
479.6159
SMILES:
NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)nccc2c1 |r,wU:2.1,wD:5.8,(2.71,9.66,;2.71,8.43,;1.37,7.66,;1.36,6.12,;.02,5.36,;-1.31,6.14,;-1.3,7.68,;.04,8.44,;-2.65,5.38,;-2.66,4.15,;-3.98,6.16,;-5.32,5.4,;-6.65,6.18,;-7.99,5.42,;-9.32,6.2,;-10.65,5.44,;-10.66,3.9,;-9.34,3.12,;-8,3.88,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-2.77,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Structure:
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