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BDBM50447519 CHEMBL3115906

SMILES: [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7]

InChI Key: InChIKey=HBSORMIZGCNHGO-LEWJYISDSA-N

Data: 2 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50447519   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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800n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotom...


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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n/an/a>4.40E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mi...


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair