Reaction Details  Report a problem with these data
Target
Coagulation factor X
Ligand
BDBM50532403
Substrate
n/a
Meas. Tech.
ChEMBL_1923124 (CHEMBL4426080)
Ki
11530±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:
Coagulation factor X
Synonyms:
Activated coagulation factor X (FXa) | Activated factor Xa heavy chain | Coagulation factor X precursor | Coagulation factor Xa | F10 | FA10_HUMAN | Factor X heavy chain | Factor X light chain | Factor Xa | Stuart factor | Stuart-Prower factor
Type:
Enzyme
Mol. Mass.:
54726.60
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
488
Sequence:
MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK
  
Inhibitor
Name:
BDBM50532403
Synonyms:
CHEMBL4466116
Type:
Small organic molecule
Emp. Form.:
C52H58F9N9O11
Mol. Mass.:
1156.0562
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])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)CCCc1ccccc1 |r,wU:49.47,wD:22.18,(25.43,-27.11,;26.22,-28.43,;25.47,-29.78,;27.77,-28.4,;29.17,-28.37,;28.81,-29.63,;28.77,-27.13,;25.51,-22.12,;26.3,-23.44,;25.55,-24.79,;27.85,-23.41,;29.25,-23.38,;28.88,-24.64,;28.84,-22.14,;26.11,-31.78,;26.9,-33.1,;26.15,-34.45,;28.45,-33.07,;29.85,-33.05,;29.48,-34.3,;29.44,-31.81,;11.77,-20.42,;11.73,-21.93,;11.69,-23.45,;10.7,-24.61,;9.2,-24.32,;8.22,-25.47,;8.72,-26.9,;7.98,-28.37,;8.71,-29.73,;7.91,-31.04,;10.26,-29.77,;10.99,-31.12,;12.53,-31.16,;13.33,-29.87,;14.84,-29.91,;15.56,-31.24,;14.77,-32.54,;13.25,-32.49,;17.1,-31.29,;17.91,-29.98,;19.45,-30.02,;20.18,-31.38,;20.21,-28.68,;18.42,-27.2,;18.79,-25.7,;17.68,-24.64,;16.2,-25.06,;15.65,-23.22,;15.69,-21.29,;15.74,-19.77,;14.36,-22.01,;13.06,-21.21,;13.11,-19.7,;16.98,-22.09,;16.93,-23.6,;18.31,-21.37,;19.61,-22.16,;20.94,-21.45,;22.23,-22.25,;23.57,-21.53,;23.61,-20.02,;22.31,-19.22,;20.98,-19.95,;24.95,-19.3,;26.24,-20.09,;24.99,-17.77,;15.82,-26.56,;16.93,-27.63,;10.22,-27.17,;11.2,-26.02,;10.44,-21.14,;9.08,-21.87,;9.04,-23.41,;7.77,-21.06,;6.41,-21.8,;5.1,-20.99,;3.74,-21.72,;2.43,-20.92,;1.07,-21.65,;1.03,-23.19,;2.35,-24,;3.7,-23.26,)|
Structure:
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