Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50374314
Substrate
n/a
Meas. Tech.
ChEMBL_469216 (CHEMBL948917)
Ki
1±n/a nM
Citation
 Maryanoff, BE; Costanzo, MJ Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem 16:1562-95 (2008) [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:
BDBM50374314
Synonyms:
CHEMBL438351
Type:
Small organic molecule
Emp. Form.:
C28H35N9O4S
Mol. Mass.:
593.7
SMILES:
N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1 |wU:19.27,wD:16.22,27.30,1.0,(18.75,-38.2,;20.07,-37.41,;20.04,-35.87,;18.7,-35.12,;18.52,-33.59,;17.02,-33.28,;16.25,-31.95,;14.71,-31.95,;13.95,-33.29,;14.72,-34.61,;16.25,-34.61,;17.28,-35.75,;21.42,-38.15,;21.44,-39.69,;22.74,-37.36,;22.71,-35.81,;24.03,-35.01,;24.32,-33.51,;25.84,-33.31,;26.5,-34.7,;25.39,-35.76,;25.43,-37.31,;26.78,-38.05,;24.09,-38.11,;27.83,-35.49,;27.82,-37.04,;29.18,-34.73,;30.51,-35.52,;30.49,-37.06,;31.82,-37.84,;31.81,-39.38,;33.13,-40.17,;33.12,-41.71,;34.45,-42.49,;31.78,-42.46,;31.85,-34.76,;31.87,-33.21,;33.18,-35.54,;33.64,-37.01,;35.18,-37.03,;35.67,-35.57,;34.44,-34.65,)|
Structure:
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