Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50374316
Substrate
n/a
Meas. Tech.
ChEMBL_469216 (CHEMBL948917)
Ki
0.7±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:
BDBM50374316
Synonyms:
CHEMBL256631
Type:
Small organic molecule
Emp. Form.:
C30H35N5O5S2
Mol. Mass.:
609.759
SMILES:
N[C@H]1CC[C@@H](CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1 |wU:1.0,11.11,wD:4.4,14.22,7.8,(5.18,-29.86,;5.2,-28.32,;3.87,-27.54,;3.89,-26,;5.23,-25.25,;6.55,-26.03,;6.54,-27.56,;5.18,-23.71,;3.85,-22.92,;2.5,-23.68,;2.49,-25.22,;1.17,-22.89,;.51,-21.49,;-1,-21.7,;-1.29,-23.2,;-2.61,-24,;-2.59,-25.55,;-1.23,-26.3,;.1,-25.5,;1.45,-26.24,;.07,-23.95,;-3.91,-26.34,;-3.13,-27.67,;-4.69,-25.01,;-5.25,-27.1,;-6.57,-26.32,;-6.56,-24.78,;-7.88,-24,;-9.23,-24.76,;-9.23,-26.31,;-7.91,-27.09,;6.53,-22.94,;6.55,-21.4,;7.86,-23.73,;8.32,-25.2,;9.85,-25.21,;10.87,-26.36,;12.38,-26.06,;12.87,-24.59,;11.84,-23.44,;10.34,-23.75,;9.11,-22.84,)|
Structure:
Search PDB for entries with ligand similarity: