Reaction Details Report a problem with these data
Target
Coagulation factor X
Ligand
BDBM12561
Substrate
BDBM12500
Meas. Tech.
Factor Xa Inhibition Assay
pH
7.8±n/a
Temperature
298.15±n/a K
Ki
3±n/a nM
Citation
 Watson, NS; Brown, D; Campbell, M; Chan, C; Chaudry, L; Convery, MA; Fenwick, R; Hamblin, JN; Haslam, C; Kelly, HA; King, NP; Kurtis, CL; Leach, AR; Manchee, GR; Mason, AM; Mitchell, C; Patel, C; Patel, VK; Senger, S; Shah, GP; Weston, HE; Whitworth, C; Young, RJ Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors. Bioorg Med Chem Lett 16:3784-8 (2006) [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:
BDBM12561
Synonyms:
N-[(3S)-1-[(2S)-1-{2-azabicyclo[2.2.2]octan-2-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide | pyrrolidin-2-one-based inhibitor 20
Type:
Small organic molecule
Emp. Form.:
C24H28ClN3O4S
Mol. Mass.:
490.015
SMILES:
C[C@H](N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N1CC2CCC1CC2 |r,wD:1.0,5.5,(24.17,-11.35,;25.5,-12.12,;26.84,-11.35,;26.95,-9.81,;28.44,-9.44,;29.26,-10.75,;30.79,-10.86,;31.46,-12.25,;30.13,-13.02,;31.86,-13.74,;33,-12.25,;33.71,-10.88,;35.25,-10.81,;36.08,-12.11,;37.62,-12.04,;38.45,-13.34,;39.99,-13.27,;37.74,-14.71,;36.2,-14.78,;35.37,-13.48,;33.83,-13.55,;28.26,-11.93,;28.63,-13.42,;25.5,-13.66,;26.84,-14.43,;24.17,-14.43,;22.84,-13.66,;21.5,-14.43,;21.5,-15.97,;22.84,-16.74,;24.17,-15.97,;22.43,-15.88,;22.37,-15.08,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM12500
Synonyms:
Cbz-D-Arg-Gly-L-Arg-pNA | Chromogenic Substrate S-2765 | N-a-Benzyloxycarbonyl-Darginyl-L-glycyl-L-arginine-pnitroaniline | N-alpha-Z-D-Arg-Gly-Arg-p-nitroanilide | benzyl N-[(1R)-4-carbamimidamido-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]butyl]carbamate
Type:
Small organic molecule
Emp. Form.:
C28H39N11O7
Mol. Mass.:
641.6788
SMILES:
[#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7+]=[#6](-[#7])-[#7-])-[#6](=O)-[#7]-c1ccc(cc1)-[#7+](-[#8-])=O |r,w:30.30|
Structure:
Search PDB for entries with ligand similarity: