Reaction Details  Report a problem with these data
Target
Vitamin K-dependent protein C
Ligand
BDBM50532395
Substrate
n/a
Meas. Tech.
ChEMBL_1923114 (CHEMBL4426070)
Ki
106100±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:
BDBM50532395
Synonyms:
CHEMBL4547050
Type:
Small organic molecule
Emp. Form.:
C44H49F12N9O12
Mol. Mass.:
1123.8938
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@@]1(N)Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2 |r,wU:57.54,wD:29.24,(23.28,-25.26,;24.08,-26.59,;23.33,-27.96,;25.65,-26.56,;27.07,-26.54,;26.7,-27.81,;26.66,-25.28,;28.17,-16.96,;28.97,-18.29,;28.22,-19.66,;30.54,-18.26,;31.96,-18.24,;31.59,-19.51,;31.55,-16.98,;22.33,-19.99,;23.13,-21.33,;22.37,-22.69,;24.7,-21.29,;26.11,-21.27,;25.75,-22.54,;25.7,-20.01,;28.18,-21.15,;28.98,-22.49,;28.22,-23.85,;30.55,-22.46,;31.96,-22.44,;31.6,-23.7,;31.56,-21.18,;10.54,-14.86,;10.5,-16.39,;9.19,-15.58,;10.45,-17.92,;9.45,-19.09,;7.94,-18.8,;6.94,-19.96,;7.46,-21.41,;6.7,-22.9,;7.45,-24.27,;6.63,-25.6,;9.01,-24.31,;9.75,-25.68,;11.31,-25.72,;12.11,-24.41,;13.65,-24.45,;14.37,-25.8,;13.57,-27.11,;12.04,-27.06,;15.93,-25.85,;16.74,-24.52,;18.3,-24.57,;19.04,-25.94,;19.07,-23.21,;17.26,-21.71,;17.64,-20.2,;16.51,-19.12,;15.01,-19.55,;14.46,-17.69,;14.5,-15.74,;14.55,-14.2,;13.15,-16.46,;11.85,-15.66,;11.89,-14.13,;15.8,-16.54,;15.76,-18.08,;17.15,-15.82,;18.46,-16.62,;19.81,-15.9,;21.11,-16.71,;22.46,-15.98,;22.51,-14.45,;21.2,-13.65,;19.85,-14.38,;23.86,-13.72,;25.17,-14.52,;23.9,-12.18,;14.63,-21.06,;15.76,-22.15,;8.97,-21.69,;9.96,-20.52,)|
Structure:
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