Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50126534
Substrate
n/a
Meas. Tech.
ChEBML_208514
Ki
4.7±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:
BDBM50126534
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-methoxy-phenylsulfanyl)-propionic acid | CHEMBL285625
Type:
Small organic molecule
Emp. Form.:
C24H31N5O6S
Mol. Mass.:
517.598
SMILES:
COc1ccc(SCC(C(O)=O)n2c(=O)n3CC=CC(C(=O)NC[C@H]4CC[C@H](N)CC4)n3c2=O)cc1 |wU:24.23,wD:27.27,c:17,(-4.22,-7.16,;-4.99,-5.83,;-4.22,-4.49,;-4.99,-3.16,;-4.22,-1.83,;-2.68,-1.83,;-1.91,-.5,;-.37,-.5,;.4,.83,;-.37,2.16,;-1.91,2.16,;.4,3.49,;1.94,.83,;2.85,2.08,;2.38,3.54,;4.32,1.6,;5.65,2.37,;6.98,1.6,;6.98,.05,;5.65,-.72,;5.65,-2.26,;4.32,-3.03,;6.98,-3.03,;8.33,-2.26,;9.67,-3.03,;11,-2.26,;12.33,-3.04,;12.32,-4.58,;13.66,-5.35,;10.97,-5.35,;9.66,-4.58,;4.32,.05,;2.85,-.43,;2.36,-1.89,;-1.91,-3.16,;-2.68,-4.49,)|
Structure:
Search PDB for entries with ligand similarity: