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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50007991   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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0.0400n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069928
PNG
(Boropeptide analogue | CHEMBL102385)
Show SMILES NC(=N)NCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN5O4/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069926
PNG
(Boropeptide analogue | CHEMBL105137)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN5O4/c1-26(2,21-12-7-4-8-13-21)19-32(24(34)16-15-20-10-5-3-6-11-20)18-23(33)31-22(27(35)36)14-9-17-30-25(28)29/h3-8,10-13,22,35-36H,9,14-19H2,1-2H3,(H,31,33)(H4,28,29,30)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069933
PNG
(Boropeptide analogue | CHEMBL102916)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN3O4/c1-20-16-21(2)18-23(17-20)13-15-30(26(32)12-11-22-8-4-3-5-9-22)19-25(31)29-24(27(33)34)10-6-7-14-28/h3-5,8-9,16-18,24,33-34H,6-7,10-15,19,28H2,1-2H3,(H,29,31)
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0.280n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069935
PNG
(Boropeptide analogue | CHEMBL320213)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN5O4/c1-20-15-21(2)17-23(16-20)28(3,4)19-34(26(36)13-12-22-9-6-5-7-10-22)18-25(35)33-24(29(37)38)11-8-14-32-27(30)31/h5-7,9-10,15-17,24,37-38H,8,11-14,18-19H2,1-4H3,(H,33,35)(H4,30,31,32)
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0.300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069931
PNG
(Boropeptide analogue | CHEMBL105212)
Show SMILES CC(C)(CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN3O4/c1-26(2,22-13-7-4-8-14-22)20-30(25(32)17-16-21-11-5-3-6-12-21)19-24(31)29-23(27(33)34)15-9-10-18-28/h3-8,11-14,23,33-34H,9-10,15-20,28H2,1-2H3,(H,29,31)
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0.360n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069937
PNG
(Boropeptide analogue | CHEMBL102779)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H37BN4O4/c1-20-15-21(2)17-23(16-20)12-14-31(26(33)11-10-22-7-4-3-5-8-22)18-25(32)30-24(27(34)35)9-6-13-29-19-28/h3-5,7-8,15-17,19,24,34-35H,6,9-14,18H2,1-2H3,(H2,28,29)(H,30,32)
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0.370n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069936
PNG
(Boropeptide analogue | CHEMBL319050)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN3O4/c1-21-16-22(2)18-24(17-21)28(3,4)20-32(27(34)14-13-23-10-6-5-7-11-23)19-26(33)31-25(29(35)36)12-8-9-15-30/h5-7,10-11,16-18,25,35-36H,8-9,12-15,19-20,30H2,1-4H3,(H,31,33)
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0.410n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069924
PNG
(Boropeptide analogue | CHEMBL419734)
Show SMILES NCCCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)
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0.420n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069930
PNG
(Boropeptide analogue | CHEMBL320019)
Show SMILES NCCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN3O4/c28-18-8-7-13-23(27(33)34)29-24(31)19-30(25(32)15-14-21-9-3-1-4-10-21)20-26(16-17-26)22-11-5-2-6-12-22/h1-6,9-12,23,33-34H,7-8,13-20,28H2,(H,29,31)
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0.430n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069929
PNG
(Boropeptide analogue | CHEMBL103078)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H41BN4O4/c1-21-15-22(2)17-24(16-21)28(3,4)19-33(27(35)13-12-23-9-6-5-7-10-23)18-26(34)32-25(29(36)37)11-8-14-31-20-30/h5-7,9-10,15-17,20,25,36-37H,8,11-14,18-19H2,1-4H3,(H2,30,31)(H,32,34)
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0.530n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069938
PNG
(Boropeptide analogue | CHEMBL103077)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN5O4/c1-19-15-20(2)17-22(16-19)12-14-32(25(34)11-10-21-7-4-3-5-8-21)18-24(33)31-23(27(35)36)9-6-13-30-26(28)29/h3-5,7-8,15-17,23,35-36H,6,9-14,18H2,1-2H3,(H,31,33)(H4,28,29,30)
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0.580n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069923
PNG
(Boropeptide analogue | CHEMBL104331)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C26H35BN4O4/c28-20-29-17-7-12-23(27(34)35)30-24(32)18-31(25(33)14-13-21-8-3-1-4-9-21)19-26(15-16-26)22-10-5-2-6-11-22/h1-6,8-11,20,23,34-35H,7,12-19H2,(H2,28,29)(H,30,32)
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0.830n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069932
PNG
(Boropeptide analogue | CHEMBL105393)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C24H33BN4O4/c26-19-27-16-7-12-22(25(32)33)28-23(30)18-29(17-15-21-10-5-2-6-11-21)24(31)14-13-20-8-3-1-4-9-20/h1-6,8-11,19,22,32-33H,7,12-18H2,(H2,26,27)(H,28,30)
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0.890n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069925
PNG
(Boropeptide analogue | CHEMBL317639)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H37BN4O4/c1-26(2,22-12-7-4-8-13-22)19-31(25(33)16-15-21-10-5-3-6-11-21)18-24(32)30-23(27(34)35)14-9-17-29-20-28/h3-8,10-13,20,23,34-35H,9,14-19H2,1-2H3,(H2,28,29)(H,30,32)
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1.20n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069934
PNG
(Boropeptide analogue | CHEMBL431056)
Show SMILES NCCCCC(NC(=O)CN(CC1(CCCC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C28H40BN3O4/c30-20-10-7-15-25(29(35)36)31-26(33)21-32(27(34)17-16-23-11-3-1-4-12-23)22-28(18-8-9-19-28)24-13-5-2-6-14-24/h1-6,11-14,25,35-36H,7-10,15-22,30H2,(H,31,33)
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2.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069927
PNG
(Boropeptide analogue | CHEMBL102930)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CCCC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H39BN4O4/c30-22-31-19-9-14-25(29(36)37)32-26(34)20-33(27(35)16-15-23-10-3-1-4-11-23)21-28(17-7-8-18-28)24-12-5-2-6-13-24/h1-6,10-13,22,25,36-37H,7-9,14-21H2,(H2,30,31)(H,32,34)
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3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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9n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069938
PNG
(Boropeptide analogue | CHEMBL103077)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN5O4/c1-19-15-20(2)17-22(16-19)12-14-32(25(34)11-10-21-7-4-3-5-8-21)18-24(33)31-23(27(35)36)9-6-13-30-26(28)29/h3-5,7-8,15-17,23,35-36H,6,9-14,18H2,1-2H3,(H,31,33)(H4,28,29,30)
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15n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069932
PNG
(Boropeptide analogue | CHEMBL105393)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C24H33BN4O4/c26-19-27-16-7-12-22(25(32)33)28-23(30)18-29(17-15-21-10-5-2-6-11-21)24(31)14-13-20-8-3-1-4-9-20/h1-6,8-11,19,22,32-33H,7,12-18H2,(H2,26,27)(H,28,30)
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22n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069937
PNG
(Boropeptide analogue | CHEMBL102779)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H37BN4O4/c1-20-15-21(2)17-23(16-20)12-14-31(26(33)11-10-22-7-4-3-5-8-22)18-25(32)30-24(27(34)35)9-6-13-29-19-28/h3-5,7-8,15-17,19,24,34-35H,6,9-14,18H2,1-2H3,(H2,28,29)(H,30,32)
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30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069928
PNG
(Boropeptide analogue | CHEMBL102385)
Show SMILES NC(=N)NCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN5O4/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30)
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46n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069933
PNG
(Boropeptide analogue | CHEMBL102916)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN3O4/c1-20-16-21(2)18-23(17-20)13-15-30(26(32)12-11-22-8-4-3-5-9-22)19-25(31)29-24(27(33)34)10-6-7-14-28/h3-5,8-9,16-18,24,33-34H,6-7,10-15,19,28H2,1-2H3,(H,29,31)
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54n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069935
PNG
(Boropeptide analogue | CHEMBL320213)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN5O4/c1-20-15-21(2)17-23(16-20)28(3,4)19-34(26(36)13-12-22-9-6-5-7-10-22)18-25(35)33-24(29(37)38)11-8-14-32-27(30)31/h5-7,9-10,15-17,24,37-38H,8,11-14,18-19H2,1-4H3,(H,33,35)(H4,30,31,32)
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62n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069925
PNG
(Boropeptide analogue | CHEMBL317639)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H37BN4O4/c1-26(2,22-12-7-4-8-13-22)19-31(25(33)16-15-21-10-5-3-6-11-21)18-24(32)30-23(27(34)35)14-9-17-29-20-28/h3-8,10-13,20,23,34-35H,9,14-19H2,1-2H3,(H2,28,29)(H,30,32)
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80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069926
PNG
(Boropeptide analogue | CHEMBL105137)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN5O4/c1-26(2,21-12-7-4-8-13-21)19-32(24(34)16-15-20-10-5-3-6-11-20)18-23(33)31-22(27(35)36)14-9-17-30-25(28)29/h3-8,10-13,22,35-36H,9,14-19H2,1-2H3,(H,31,33)(H4,28,29,30)
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99n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069924
PNG
(Boropeptide analogue | CHEMBL419734)
Show SMILES NCCCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)
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130n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069923
PNG
(Boropeptide analogue | CHEMBL104331)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C26H35BN4O4/c28-20-29-17-7-12-23(27(34)35)30-24(32)18-31(25(33)14-13-21-8-3-1-4-9-21)19-26(15-16-26)22-10-5-2-6-11-22/h1-6,8-11,20,23,34-35H,7,12-19H2,(H2,28,29)(H,30,32)
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300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069931
PNG
(Boropeptide analogue | CHEMBL105212)
Show SMILES CC(C)(CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN3O4/c1-26(2,22-13-7-4-8-14-22)20-30(25(32)17-16-21-11-5-3-6-12-21)19-24(31)29-23(27(33)34)15-9-10-18-28/h3-8,11-14,23,33-34H,9-10,15-20,28H2,1-2H3,(H,29,31)
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320n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069929
PNG
(Boropeptide analogue | CHEMBL103078)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H41BN4O4/c1-21-15-22(2)17-24(16-21)28(3,4)19-33(27(35)13-12-23-9-6-5-7-10-23)18-26(34)32-25(29(36)37)11-8-14-31-20-30/h5-7,9-10,15-17,20,25,36-37H,8,11-14,18-19H2,1-4H3,(H2,30,31)(H,32,34)
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392n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069930
PNG
(Boropeptide analogue | CHEMBL320019)
Show SMILES NCCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN3O4/c28-18-8-7-13-23(27(33)34)29-24(31)19-30(25(32)15-14-21-9-3-1-4-10-21)20-26(16-17-26)22-11-5-2-6-12-22/h1-6,9-12,23,33-34H,7-8,13-20,28H2,(H,29,31)
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438n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069927
PNG
(Boropeptide analogue | CHEMBL102930)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CCCC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H39BN4O4/c30-22-31-19-9-14-25(29(36)37)32-26(34)20-33(27(35)16-15-23-10-3-1-4-11-23)21-28(17-7-8-18-28)24-12-5-2-6-13-24/h1-6,10-13,22,25,36-37H,7-9,14-21H2,(H2,30,31)(H,32,34)
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630n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069936
PNG
(Boropeptide analogue | CHEMBL319050)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN3O4/c1-21-16-22(2)18-24(17-21)28(3,4)20-32(27(34)14-13-23-10-6-5-7-11-23)19-26(33)31-25(29(35)36)12-8-9-15-30/h5-7,10-11,16-18,25,35-36H,8-9,12-15,19-20,30H2,1-4H3,(H,31,33)
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810n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069934
PNG
(Boropeptide analogue | CHEMBL431056)
Show SMILES NCCCCC(NC(=O)CN(CC1(CCCC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C28H40BN3O4/c30-20-10-7-15-25(29(35)36)31-26(33)21-32(27(34)17-16-23-11-3-1-4-12-23)22-28(18-8-9-19-28)24-13-5-2-6-14-24/h1-6,11-14,25,35-36H,7-10,15-22,30H2,(H,31,33)
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1.39E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair