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Compile Data Set for Download or QSAR

Found 185 hits Enz. Inhib. hit(s) with all data for entry = 50010861   
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
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542741
PNG
(CHEMBL4647950)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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n/an/a<0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542740
PNG
(CHEMBL4646398)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)CN1CCc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H30N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-7,10-13,16,24-25,31H,8-9,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542740
PNG
(CHEMBL4646398)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)CN1CCc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H30N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-7,10-13,16,24-25,31H,8-9,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542733
PNG
(CHEMBL4646141)
Show SMILES COc1cccc(C(O)=O)c1OCCc1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(C)C |r|
Show InChI InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542730
PNG
(CHEMBL4647909)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OCC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H29NO5/c1-28(2)16-34-27-20(15-33-24-6-4-3-5-18(24)14-26(30)31)11-19(13-22(27)28)17-7-8-25-21(12-17)23(29)9-10-32-25/h3-8,11-13,23H,9-10,14-16,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542725
PNG
(CHEMBL4637683)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO5/c1-26(2,30)20-10-16(14-31-23-6-4-3-5-18(23)13-25(28)29)9-19(11-20)17-7-8-24-21(12-17)22(27)15-32-24/h3-12,22,30H,13-15,27H2,1-2H3,(H,28,29)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542725
PNG
(CHEMBL4637683)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO5/c1-26(2,30)20-10-16(14-31-23-6-4-3-5-18(23)13-25(28)29)9-19(11-20)17-7-8-24-21(12-17)22(27)15-32-24/h3-12,22,30H,13-15,27H2,1-2H3,(H,28,29)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542730
PNG
(CHEMBL4647909)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OCC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H29NO5/c1-28(2)16-34-27-20(15-33-24-6-4-3-5-18(24)14-26(30)31)11-19(13-22(27)28)17-7-8-25-21(12-17)23(29)9-10-32-25/h3-8,11-13,23H,9-10,14-16,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542735
PNG
(CHEMBL4635286)
Show SMILES CC(C)c1cc(CCN2CCc3cccc(C(O)=O)c23)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H30N2O3/c1-17(2)21-12-18(8-10-30-11-9-19-4-3-5-23(27(19)30)28(31)32)13-22(14-21)20-6-7-26-24(15-20)25(29)16-33-26/h3-7,12-15,17,25H,8-11,16,29H2,1-2H3,(H,31,32)/t25-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524338
PNG
(CHEMBL4468000)
Show SMILES NCc1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1
Show InChI InChI=1S/C22H21NO3/c23-14-16-5-3-8-18(11-16)19-9-4-6-17(12-19)15-26-21-10-2-1-7-20(21)13-22(24)25/h1-12H,13-15,23H2,(H,24,25)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542726
PNG
(CHEMBL4642766)
Show SMILES CC(C)(C(N)=O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H28N2O5/c1-27(2,26(29)32)20-10-16(14-33-23-6-4-3-5-18(23)13-25(30)31)9-19(11-20)17-7-8-24-21(12-17)22(28)15-34-24/h3-12,22H,13-15,28H2,1-2H3,(H2,29,32)(H,30,31)/t22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542733
PNG
(CHEMBL4646141)
Show SMILES COc1cccc(C(O)=O)c1OCCc1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(C)C |r|
Show InChI InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542726
PNG
(CHEMBL4642766)
Show SMILES CC(C)(C(N)=O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H28N2O5/c1-27(2,26(29)32)20-10-16(14-33-23-6-4-3-5-18(23)13-25(30)31)9-19(11-20)17-7-8-24-21(12-17)22(28)15-34-24/h3-12,22H,13-15,28H2,1-2H3,(H2,29,32)(H,30,31)/t22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542737
PNG
(CHEMBL4645908)
Show SMILES CC(C)c1cc(CCOc2c(Cl)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H26ClNO4/c1-15(2)18-10-16(8-9-31-25-20(26(29)30)4-3-5-22(25)27)11-19(12-18)17-6-7-24-21(13-17)23(28)14-32-24/h3-7,10-13,15,23H,8-9,14,28H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542741
PNG
(CHEMBL4647950)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human urokinase using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542736
PNG
(CHEMBL4633967)
Show SMILES CC(C)c1cc(CCOc2c(C)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H29NO4/c1-16(2)20-11-18(9-10-31-26-17(3)5-4-6-22(26)27(29)30)12-21(13-20)19-7-8-25-23(14-19)24(28)15-32-25/h4-8,11-14,16,24H,9-10,15,28H2,1-3H3,(H,29,30)/t24-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human uPA using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human uPA using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542737
PNG
(CHEMBL4645908)
Show SMILES CC(C)c1cc(CCOc2c(Cl)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H26ClNO4/c1-15(2)18-10-16(8-9-31-25-20(26(29)30)4-3-5-22(25)27)11-19(12-18)17-6-7-24-21(13-17)23(28)14-32-24/h3-7,10-13,15,23H,8-9,14,28H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F9a using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F9a using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542739
PNG
(CHEMBL4636760)
Show SMILES COc1cccc(C(O)=O)c1OCC(O)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(C)C |r|
Show InChI InChI=1S/C27H29NO6/c1-15(2)17-9-18(16-7-8-24-21(12-16)22(28)13-33-24)11-19(10-17)23(29)14-34-26-20(27(30)31)5-4-6-25(26)32-3/h4-12,15,22-23,29H,13-14,28H2,1-3H3,(H,30,31)/t22-,23?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542736
PNG
(CHEMBL4633967)
Show SMILES CC(C)c1cc(CCOc2c(C)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H29NO4/c1-16(2)20-11-18(9-10-31-26-17(3)5-4-6-22(26)27(29)30)12-21(13-20)19-7-8-25-23(14-19)24(28)15-32-25/h4-8,11-14,16,24H,9-10,15,28H2,1-3H3,(H,29,30)/t24-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542741
PNG
(CHEMBL4647950)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human urokinase using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human uPA using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human tPa using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542735
PNG
(CHEMBL4635286)
Show SMILES CC(C)c1cc(CCN2CCc3cccc(C(O)=O)c23)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H30N2O3/c1-17(2)21-12-18(8-10-30-11-9-19-4-3-5-23(27(19)30)28(31)32)13-22(14-21)20-6-7-26-24(15-20)25(29)16-33-26/h3-7,12-15,17,25H,8-11,16,29H2,1-2H3,(H,31,32)/t25-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
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