Reaction Details  Report a problem with these data
Target
Vitamin K-dependent protein C
Ligand
BDBM50532393
Substrate
n/a
Meas. Tech.
ChEMBL_1923114 (CHEMBL4426070)
Ki
85870±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:
BDBM50532393
Synonyms:
CHEMBL4583612
Type:
Small organic molecule
Emp. Form.:
C44H60F9N9O12S
Mol. Mass.:
1110.051
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@@]([H])(NS(=O)(=O)NC4CCCCC4)C(=O)N1)cc3)cc2)C(=O)NCCCCN |r,wU:22.18,wD:49.47,(22.67,-28.26,;23.46,-29.58,;22.72,-30.93,;25.01,-29.55,;26.41,-29.53,;26.05,-30.78,;26.01,-28.29,;23.48,-22.78,;24.27,-24.1,;23.53,-25.45,;25.82,-24.07,;27.22,-24.05,;26.86,-25.3,;26.82,-22.8,;28.24,-26.02,;29.03,-27.34,;28.28,-28.69,;30.57,-27.31,;31.97,-27.29,;31.61,-28.54,;31.57,-26.05,;12.14,-18.52,;12.1,-20.03,;12.05,-21.96,;12.6,-23.8,;14.08,-23.37,;15.19,-24.44,;14.82,-25.93,;16.61,-27.41,;15.85,-28.75,;16.58,-30.11,;14.31,-28.71,;13.5,-30.02,;11.96,-29.97,;11.17,-31.26,;9.66,-31.21,;8.94,-29.89,;9.73,-28.6,;11.25,-28.64,;7.4,-29.85,;6.67,-28.5,;5.13,-28.46,;4.32,-29.77,;4.39,-27.1,;5.14,-25.63,;4.63,-24.2,;5.61,-23.06,;7.11,-23.34,;8.09,-22.19,;8.14,-20.67,;8.18,-19.16,;6.85,-19.88,;5.49,-20.61,;6.25,-21.94,;4.71,-21.93,;4.18,-19.8,;2.83,-20.54,;1.52,-19.74,;.17,-20.46,;.11,-22,;1.43,-22.81,;2.79,-22.08,;9.47,-19.95,;9.52,-18.44,;10.76,-20.75,;7.61,-24.76,;6.63,-25.91,;13.33,-26.37,;12.22,-25.29,;13.38,-20.83,;13.33,-22.34,;14.71,-20.11,;16,-20.9,;17.34,-20.19,;18.65,-21,;20.01,-20.27,;21.31,-21.08,)|
Structure:
Search PDB for entries with ligand similarity: