Reaction Details  Report a problem with these data
Target
Vitamin K-dependent protein C
Ligand
BDBM50532400
Substrate
n/a
Meas. Tech.
ChEMBL_1923114 (CHEMBL4426070)
Ki
212000±n/a nM
Citation
 Hinkes, S; Wuttke, A; Saupe, SM; Ivanova, T; Wagner, S; Knörlein, A; Heine, A; Klebe, G; Steinmetzer, T Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J Med Chem 59:6370-86 (2016) [PubMed]  Article
Target
Name:
Vitamin K-dependent protein C
Synonyms:
Activated protein C cofactor | Anticoagulant protein C | Apolipoprotein H | Autoprothrombin IIA | Blood coagulation factor XIV | Coagulation factor V | Coagulation factor V heavy chain | Coagulation factor V light chain | Endothelial protein C receptor | PROC | PROC_HUMAN | Proaccelerin, labile factor | Vitamin K-dependent protein C precursor
Type:
Enzyme
Mol. Mass.:
52067.73
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
461
Sequence:
MWQLTSLLLFVATWGISGTPAPLDSVFSSSERAHQVLRIRKRANSFLEELRHSSLERECIEEICDFEEAKEIFQNVDDTLAFWSKHVDGDQCLVLPLEHPCASLCCGHGTCIDGIGSFSCDCRSGWEGRFCQREVSFLNCSLDNGGCTHYCLEEVGWRRCSCAPGYKLGDDLLQCHPAVKFPCGRPWKRMEKKRSHLKRDTEDQEDQVDPRLIDGKMTRRGDSPWQVVLLDSKKKLACGAVLIHPSWVLTAAHCMDESKKLLVRLGEYDLRRWEKWELDLDIKEVFVHPNYSKSTTDNDIALLHLAQPATLSQTIVPICLPDSGLAERELNQAGQETLVTGWGYHSSREKEAKRNRTFVLNFIKIPVVPHNECSEVMSNMVSENMLCAGILGDRQDACEGDSGGPMVASFHGTWFLVGLVSWGEGCGLLHNYGVYTKVSRYLDWIHGHIRDKEAPQKSWAP
  
Inhibitor
Name:
BDBM50532400
Synonyms:
CHEMBL4549153
Type:
Small organic molecule
Emp. Form.:
C46H49F6N9O9
Mol. Mass.:
985.9266
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)Cc1ccccc1 |r,wU:40.39,wD:15.12,(21.07,-25.9,;21.87,-27.24,;21.12,-28.6,;23.44,-27.21,;24.86,-27.18,;24.49,-28.45,;24.45,-25.93,;22.14,-22.03,;22.94,-23.37,;22.18,-24.73,;24.5,-23.34,;25.92,-23.31,;25.56,-24.58,;25.51,-22.06,;10.98,-18.81,;10.98,-20.33,;10.98,-21.87,;9.89,-22.96,;8.41,-22.54,;7.31,-23.61,;7.7,-25.1,;6.83,-26.53,;7.49,-28.77,;6.06,-29.32,;8.69,-29.73,;10.22,-29.73,;10.99,-28.4,;12.52,-28.39,;13.28,-29.72,;12.52,-31.05,;10.99,-31.05,;14.82,-29.73,;16.04,-28.81,;17.46,-29.41,;16.48,-27.11,;16.26,-25.61,;14.74,-25.23,;14.3,-23.73,;15.39,-22.6,;14.79,-21.2,;14.98,-19.57,;14.98,-18.03,;13.65,-20.33,;12.31,-19.57,;12.31,-18.03,;16.3,-20.33,;16.3,-21.87,;17.63,-19.57,;18.96,-20.33,;20.29,-19.57,;21.62,-20.35,;22.95,-19.58,;22.95,-18.04,;21.61,-17.28,;20.28,-18.05,;24.28,-17.28,;25.61,-18.04,;24.28,-15.73,;16.91,-22.97,;17.35,-24.47,;9.19,-25.51,;10.28,-24.43,;9.65,-19.57,;8.3,-20.35,;8.31,-21.91,;6.95,-19.58,;5.6,-20.36,;4.25,-19.58,;2.9,-20.36,;2.9,-21.92,;4.27,-22.7,;5.61,-21.91,)|
Structure:
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