Reaction Details Report a problem with these data
Target
Coagulation factor IX
Ligand
BDBM12804
Substrate
BDBM12774
Meas. Tech.
Enzyme Assay and Determination of the Inhibition Constants.
Ki
230±n/a nM
Citation
 Qiao, JX; Cheng, X; Modi, DP; Rossi, KA; Luettgen, JM; Knabb, RM; Jadhav, PK; Wexler, RR 5-Amidinobenzo[b]thiophenes as dual inhibitors of factors IXa and Xa. Bioorg Med Chem Lett 15:29-35 (2005) [PubMed]  Article 
Target
Name:
Coagulation factor IX
Synonyms:
Christmas factor | Coagulation factor IX precursor | Coagulation factor IX/VIII | Coagulation factor IXa | Coagulation factor IXa heavy chain | Coagulation factor IXa light chain | F9 | FA9_HUMAN | Factor IX | Factor IXa | Factor IXa (fIXa) | PTC | Plasma thromboplastin component
Type:
Enzyme
Mol. Mass.:
51768.83
Organism:
Homo sapiens (Human)
Description:
P00740
Residue:
461
Sequence:
MQRVNMIMAESPGLITICLLGYLLSAECTVFLDHENANKILNRPKRYNSGKLEEFVQGNLERECMEEKCSFEEAREVFENTERTTEFWKQYVDGDQCESNPCLNGGSCKDDINSYECWCPFGFEGKNCELDVTCNIKNGRCEQFCKNSADNKVVCSCTEGYRLAENQKSCEPAVPFPCGRVSVSQTSKLTRAETVFPDVDYVNSTEAETILDNITQSTQSFNDFTRVVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
  
Inhibitor
Name:
BDBM12804
Synonyms:
2,2,2-trifluoroacetic acid; N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-(naphthalen-1-yl)propanamide | 5-Amidinobenzo[b]thiophene 23
Type:
Small organic molecule
Emp. Form.:
C35H27N5OS
Mol. Mass.:
565.687
SMILES:
NC(=N)c1ccc2scc(C(Cc3cccc4ccccc34)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Structure:
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Substrate
Name:
BDBM12774
Synonyms:
(2S)-5-carbamimidamido-2-{2-[(2R)-3-(4-hydroxycyclohexyl)-2-methanesulfonamidopropanamido]acetamido}-N-(4-nitrophenyl)pentanamide; acetic acid | CH3-SO2-D-HHT-Gly-Arg-pNA | Factor IX Chromogenic Substrate | MS-D-HHT-Gly-Arg-pNA | Methylsulfonyl-D-hexahydrotyrosyl-glycyl-arginine-4-nitroanilide | N-Methylsulfonyl-D-hexahydrotyrosyl-glycyl-L-arginine-4-nitroanilide acetate | Spectrozyme tPA | tPA/Trypsin Substrate
Type:
Small organic molecule
Emp. Form.:
C24H38N8O8S
Mol. Mass.:
598.672
SMILES:
CS(=O)(=O)NC(CC1CCC(O)CC1)C(=O)NCC(=O)NC(CCC\[NH+]=C(\N)[NH-])C(=O)Nc1ccc(cc1)[N+]([O-])=O |(-14.85,4.9,;-14.08,3.57,;-12.75,4.34,;-15.42,2.8,;-13.31,2.23,;-11.77,2.23,;-11,.9,;-11.77,-.43,;-13.31,-.43,;-14.08,-1.77,;-13.31,-3.1,;-14.08,-4.44,;-11.77,-3.1,;-11,-1.77,;-11,3.57,;-11.77,4.9,;-9.46,3.57,;-8.69,2.23,;-7.15,2.23,;-6.38,3.57,;-6.38,.9,;-4.84,.9,;-4.07,-.43,;-4.84,-1.77,;-4.07,-3.1,;-4.84,-4.44,;-4.07,-5.77,;-4.84,-7.1,;-2.53,-5.77,;-4.07,2.23,;-4.84,3.57,;-2.53,2.23,;-1.76,3.57,;-2.53,4.9,;-1.76,6.23,;-.22,6.23,;.55,4.9,;-.22,3.57,;.55,7.57,;-.22,8.9,;2.09,7.57,)|
Structure:
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