Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM12587
Substrate
BDBM12583
Meas. Tech.
Thrombin Assay
pH
8±n/a
Temperature
295.15±n/a K
IC50
220±n/a nM
Citation
 Howard, N; Abell, C; Blakemore, W; Chessari, G; Congreve, M; Howard, S; Jhoti, H; Murray, CW; Seavers, LC; van Montfort, RL Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors. J Med Chem 49:1346-55 (2006) [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:
BDBM12587
Synonyms:
(2R,3S)-3-{[(3-chlorophenyl)methyl]amino}-2-hydroxy-N-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido | N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE | benzenesulfonamide-chlorophenyl hybrid compound 5
Type:
Small organic molecule
Emp. Form.:
C27H33ClN2O4S
Mol. Mass.:
517.08
SMILES:
COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cccc(Cl)c1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM12583
Synonyms:
BOC-Val-Pro-Arg-7-amido-4-methylcoumarin | BOC-Val-Pro-Arg-MCA | Thrombin Fluorogenic Substrate | tert-butyl N-[(2S)-1-[(2S)-2-{[(2S)-5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanamido]carbonyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate | tertiary-butyloxycarbonyl-valyl-prolyl-arginyl-7-amino-4-methylcoumarin
Type:
Small organic molecule
Emp. Form.:
C31H45N7O7
Mol. Mass.:
627.7317
SMILES:
[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#8]C([#6])([#6])[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-c1ccc2c(-[#6])cc(=O)oc2c1 |r|
Structure:
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