Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50126532
Substrate
n/a
Meas. Tech.
ChEBML_208514
Ki
2.9±n/a nM
Citation
 Boatman, PD; Urban, J; Nguyen, M; Qabar, M; Kahn, M High-throughput synthesis and optimization of thrombin inhibitors via urazole alpha-addition and Michael addition. Bioorg Med Chem Lett 13:1445-9 (2003) [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:
BDBM50126532
Synonyms:
2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-phenylsulfanyl-propionic acid methyl ester | CHEMBL32831
Type:
Small organic molecule
Emp. Form.:
C24H31N5O5S
Mol. Mass.:
501.598
SMILES:
COC(=O)C(CSc1ccccc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:25.25,wD:28.29,c:19,(-3.56,4.94,;-2.79,3.59,;-1.25,3.59,;-.48,4.92,;-.48,2.26,;-1.25,.93,;-2.79,.93,;-3.57,-.4,;-5.1,-.4,;-5.87,-1.73,;-5.11,-3.06,;-3.56,-3.06,;-2.79,-1.73,;1.06,2.26,;1.97,3.5,;1.49,4.96,;3.44,3.03,;4.77,3.8,;6.1,3.03,;6.1,1.47,;4.77,.7,;4.77,-.84,;3.44,-1.61,;6.1,-1.61,;7.44,-.84,;8.78,-1.61,;10.11,-.84,;11.44,-1.62,;11.43,-3.16,;12.77,-3.93,;10.09,-3.93,;8.77,-3.16,;3.44,1.47,;1.97,1,;1.48,-.47,)|
Structure:
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