Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50126526
Substrate
n/a
Meas. Tech.
ChEBML_208514
Ki
0.320000±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:
BDBM50126526
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-chloro-phenylsulfanyl)-propionic acid methyl ester | CHEMBL274796
Type:
Small organic molecule
Emp. Form.:
C24H30ClN5O5S
Mol. Mass.:
536.044
SMILES:
COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:26.26,wD:29.30,c:20,(-3.63,5.15,;-2.86,3.82,;-1.32,3.82,;-.55,5.15,;-.55,2.47,;-1.32,1.14,;-2.86,1.14,;-3.64,-.17,;-2.86,-1.52,;-3.63,-2.85,;-5.18,-2.85,;-5.95,-4.18,;-5.94,-1.52,;-5.17,-.17,;.99,2.47,;1.9,3.73,;1.42,5.2,;3.37,3.24,;4.7,4.01,;6.03,3.24,;6.03,1.7,;4.7,.93,;4.7,-.61,;3.37,-1.38,;6.03,-1.38,;7.37,-.61,;8.71,-1.38,;10.04,-.61,;11.37,-1.4,;11.36,-2.94,;12.7,-3.69,;10.02,-3.69,;8.7,-2.92,;3.37,1.7,;1.9,1.23,;1.41,-.24,)|
Structure:
Search PDB for entries with ligand similarity: