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Compile Data Set for Download or QSAR

Found 9 hits of kd data for polymerid = 1357   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011525
PNG
(CHEMBL2396787)
Show SMILES [Na+].CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS([O-])(=O)=O)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12
Show InChI InChI=1S/C40H40O18S.Na/c1-8-49-31-17-26-23(14-32(31)58-59(44,45)46)37(40(43)52-11-4)34(57-26)19-54-30-13-22-25(16-28(30)48-7)56-33(36(22)39(42)51-10-3)18-53-29-12-21-24(15-27(29)47-6)55-20(5)35(21)38(41)50-9-2;/h12-17H,8-11,18-19H2,1-7H3,(H,44,45,46);/q;+1/p-1
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n/an/an/a 1.20E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis


J Med Chem 57: 3559-69 (2014)


Article DOI: 10.1021/jm5002698
BindingDB Entry DOI: 10.7270/Q2QR4ZNB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011523
PNG
(CHEMBL3262555)
Show SMILES [Na+].CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC)c(OS([O-])(=O)=O)cc4c3C(=O)OCC)cc12
Show InChI InChI=1S/C27H28O13S.Na/c1-6-34-21-12-18-16(10-22(21)40-41(30,31)32)25(27(29)36-8-3)23(39-18)13-37-20-9-15-17(11-19(20)33-5)38-14(4)24(15)26(28)35-7-2;/h9-12H,6-8,13H2,1-5H3,(H,30,31,32);/q;+1/p-1
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n/an/an/a 4.50E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis


J Med Chem 57: 3559-69 (2014)


Article DOI: 10.1021/jm5002698
BindingDB Entry DOI: 10.7270/Q2QR4ZNB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50612136
PNG
(CHEMBL5271926)
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n/an/an/a 1.99E+4n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427853
PNG
(CHEMBL2326345)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C36H31N7O10S2/c44-35-29-8-2-4-10-31(29)37-33(24-12-16-27(17-13-24)52-54(46,47)48)42(35)21-7-1-6-20-41-22-26(39-40-41)23-43-34(38-32-11-5-3-9-30(32)36(43)45)25-14-18-28(19-15-25)53-55(49,50)51/h2-5,8-19,22H,1,6-7,20-21,23H2,(H,46,47,48)(H,49,50,51)
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n/an/an/a 3.70E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427852
PNG
(CHEMBL2326346)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C37H33N7O10S2/c45-36-30-9-3-5-11-32(30)38-34(25-13-17-28(18-14-25)53-55(47,48)49)43(36)22-8-2-1-7-21-42-23-27(40-41-42)24-44-35(39-33-12-6-4-10-31(33)37(44)46)26-15-19-29(20-16-26)54-56(50,51)52/h3-6,9-20,23H,1-2,7-8,21-22,24H2,(H,47,48,49)(H,50,51,52)
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n/an/an/a 3.80E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427855
PNG
(CHEMBL2326343)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C35H29N7O10S2/c43-34-28-7-1-3-9-30(28)36-32(23-11-15-26(16-12-23)51-53(45,46)47)41(34)20-6-5-19-40-21-25(38-39-40)22-42-33(37-31-10-4-2-8-29(31)35(42)44)24-13-17-27(18-14-24)52-54(48,49)50/h1-4,7-18,21H,5-6,19-20,22H2,(H,45,46,47)(H,48,49,50)
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n/an/an/a 8.40E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427854
PNG
(CHEMBL2326344)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1Cc1cn(CCCCn2c(nc3ccccc3c2=O)-c2cccc(OS(O)(=O)=O)c2)nn1
Show InChI InChI=1S/C35H29N7O10S2/c43-34-28-10-1-3-12-30(28)37-33(24-8-7-9-27(20-24)52-54(48,49)50)41(34)19-6-5-18-40-21-25(38-39-40)22-42-32(36-31-13-4-2-11-29(31)35(42)44)23-14-16-26(17-15-23)51-53(45,46)47/h1-4,7-17,20-21H,5-6,18-19,22H2,(H,45,46,47)(H,48,49,50)
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n/an/an/a 9.10E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50612148
PNG
(CHEMBL5289136)
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n/an/an/a 3.65E+5n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50458533
PNG
(CHEMBL4206890)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]c(=O)cc(O)c2c1 |r|
Show InChI InChI=1S/C20H19N3O4/c1-21-20(27)16(9-12-5-3-2-4-6-12)23-19(26)13-7-8-15-14(10-13)17(24)11-18(25)22-15/h2-8,10-11,16H,9H2,1H3,(H,21,27)(H,23,26)(H2,22,24,25)/t16-/m0/s1
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n/an/an/a 1.40E+6n/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a assessed as reduction in para-nitroanilide releasee using pyroGlu-Pro-Arg-pNA.HCl substrate by by chromogenic assay


J Med Chem 61: 7425-7447 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00173
BindingDB Entry DOI: 10.7270/Q2QJ7KW0
More data for this
Ligand-Target Pair