Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50126529
Substrate
n/a
Meas. Tech.
ChEBML_208514
Ki
2.6±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:
BDBM50126529
Synonyms:
2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-(4-bromo-phenylsulfanyl)-propionic acid | CHEMBL33887
Type:
Small organic molecule
Emp. Form.:
C23H28BrN5O5S
Mol. Mass.:
566.468
SMILES:
N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Br)cc2)C(O)=O)c3=O)CC1 |wU:4.4,wD:1.0,c:10,(11.71,-3.97,;10.37,-3.2,;10.38,-1.66,;9.05,-.89,;7.72,-1.66,;6.38,-.89,;5.05,-1.66,;3.71,-.89,;2.38,-1.66,;3.71,.65,;5.05,1.42,;5.05,2.98,;3.71,3.75,;2.38,2.98,;2.38,1.42,;.91,.95,;.43,-.51,;,2.21,;-1.54,2.21,;-2.31,.88,;-3.85,.88,;-4.64,-.45,;-3.85,-1.78,;-4.62,-3.11,;-6.18,-3.11,;-6.95,-4.46,;-6.93,-1.78,;-6.16,-.45,;-2.31,3.54,;-3.85,3.54,;-1.54,4.87,;.91,3.45,;.43,4.92,;7.71,-3.2,;9.04,-3.97,)|
Structure:
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