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Target
Prothrombin
Ligand
BDBM50543699
Substrate
n/a
Meas. Tech.
ChEMBL_1989736 (CHEMBL4623471)
IC50
174±n/a nM
Citation
 Hussain, Z; Cooke, AJ; Neelamkavil, S; Brown, L; Carswell, E; Geissler, WM; Guo, Z; Hawes, B; Kelly, TM; Kiyoi, Y; Lai, K; Lesburg, C; Pow, E; Zang, Y; Wood, HB; Edmondson, SD; Liu, W Design and synthesis of novel proline based factor XIa selective inhibitors as leads for potential new anticoagulants. Bioorg Med Chem Lett 30:0 (2020) [PubMed]  Article 
Target
Name:
Prothrombin
Synonyms:
Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin precursor | THRB_HUMAN | Thrombin heavy chain | Thrombin light chain
Type:
Protein
Mol. Mass.:
70029.57
Organism:
Homo sapiens (Human)
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
  
Inhibitor
Name:
BDBM50543699
Synonyms:
CHEMBL4641060
Type:
Small organic molecule
Emp. Form.:
C28H38F3N5O2
Mol. Mass.:
533.6288
SMILES:
CC(C)C[C@@H](NC1CCC(CC1)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1 |r,wU:22.24,wD:4.4,(70.27,-48.76,;71.6,-49.54,;71.59,-51.08,;72.94,-48.78,;74.27,-49.56,;74.25,-51.1,;75.58,-51.88,;75.57,-53.42,;76.9,-54.21,;78.24,-53.45,;78.25,-51.91,;76.92,-51.13,;79.56,-54.23,;79.55,-55.77,;80.9,-53.47,;80.89,-55,;75.61,-48.8,;76.93,-49.59,;75.62,-47.27,;74.59,-46.13,;75.36,-44.79,;76.87,-45.12,;77.03,-46.64,;78.36,-47.41,;78.36,-48.95,;79.69,-46.64,;81.03,-47.42,;82.36,-46.65,;82.36,-45.1,;83.69,-44.33,;85.03,-45.1,;86.35,-44.32,;86.34,-42.78,;87.69,-45.08,;87.7,-46.63,;86.36,-47.41,;85.03,-46.64,;83.69,-47.42,)|
Structure:
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