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Compile Data Set for Download or QSAR

Found 406 hits with Last Name = 'ramage' and Initial = 'p'   
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
Neprilysin


(Homo sapiens (Human))		BDBM153128
PNG
(US8993631, 36)
Show SMILES C[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))		BDBM130359
PNG
(US8822534, Example 5-39 | US8993631, 5-8)
Show SMILES COc1ccc(Cl)cc1-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C21H22ClNO6/c1-29-18-7-6-15(22)11-17(18)14-4-2-13(3-5-14)10-16(12-21(27)28)23-19(24)8-9-20(25)26/h2-7,11,16H,8-10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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 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)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 0.600n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
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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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
Neprilysin


(Homo sapiens (Human))		BDBM50509659
PNG
(CHEMBL4443138)
Show SMILES CC(C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14?,19-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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))		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
Neprilysin


(Homo sapiens (Human))		BDBM130365
PNG
(US8822534, Example 11-1 | US8822534, Example 12-1 ...)
Show SMILES OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neprilysin


(Homo sapiens (Human))		BDBM50509652
PNG
(CHEMBL4557208)
Show SMILES Cc1cccc(c1)-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C21H23NO5/c1-14-3-2-4-17(11-14)16-7-5-15(6-8-16)12-18(13-21(26)27)22-19(23)9-10-20(24)25/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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
Neprilysin


(Homo sapiens (Human))		BDBM50509666
PNG
(CHEMBL4442804)
Show SMILES C[C@@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19-/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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
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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n/an/a 3n/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))		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))		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 3n/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))		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 3n/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))		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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n/an/a 4n/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))		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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n/an/a 4n/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))		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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n/an/a 4n/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)
Estrogen receptor


(Homo sapiens (Human))		BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 4n/a 3.10n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...

J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neprilysin


(Homo sapiens (Human))		BDBM130355
PNG
(US8822534, Example 5-7 | US8993631, 5-3)
Show SMILES COc1ccccc1-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C21H23NO6/c1-28-18-5-3-2-4-17(18)15-8-6-14(7-9-15)12-16(13-21(26)27)22-19(23)10-11-20(24)25/h2-9,16H,10-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))		BDBM50509647
PNG
(CHEMBL4518426)
Show SMILES CCc1cccc(c1)-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C22H25NO5/c1-2-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-19(14-22(27)28)23-20(24)10-11-21(25)26/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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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n/an/a 6n/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))		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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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
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
Complement factor B


(Homo sapiens (Human))		BDBM50540314
PNG
(CHEMBL4639592)
Show SMILES CCO[C@H]1CCN(Cc2c(cc(C)c3[nH]ccc23)C2CC2)[C@@H](C1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C27H32N2O3/c1-3-32-21-11-13-29(25(15-21)19-6-8-20(9-7-19)27(30)31)16-24-22-10-12-28-26(22)17(2)14-23(24)18-4-5-18/h6-10,12,14,18,21,25,28H,3-5,11,13,15-16H2,1-2H3,(H,30,31)/t21-,25-/m0/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 serine protease factor B by TR-FRET based competition binding assay

J Med Chem 63: 5697-5722 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01870
BindingDB Entry DOI: 10.7270/Q21N84P4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 6n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))		BDBM50034842
PNG
((2R,4S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamin...)
Show SMILES C[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/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 recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neprilysin


(Homo sapiens (Human))		BDBM130354
PNG
(US8822534, Example 5-4 | US8993631, 5-2)
Show SMILES OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)-c1cccc(F)c1
Show InChI InChI=1S/C20H20FNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))		BDBM50509655
PNG
(CHEMBL4466321)
Show SMILES OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C21H20N2O5/c22-13-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(12-21(27)28)23-19(24)8-9-20(25)26/h1-7,10,18H,8-9,11-12H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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
Neprilysin


(Homo sapiens (Human))		BDBM50509649
PNG
(CHEMBL4474653)
Show SMILES OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C20H20ClNO5/c21-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(26)27)22-18(23)9-10-19(24)25/h1-8,15H,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t15-/m1/s1
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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 recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...

ACS Med Chem Lett 11: 188-194 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00578
BindingDB Entry DOI: 10.7270/Q2C82DK4
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))		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
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)
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))		BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CC(=O)N(C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a<10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
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
Complement factor B


(Homo sapiens (Human))		BDBM160475
PNG
(US10093663, Example 26b | US9682968, Example-26a)
Show SMILES CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c1ccc(cc1)C(O)=O |r|
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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 serine protease factor B by TR-FRET based competition binding assay

J Med Chem 63: 5697-5722 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01870
BindingDB Entry DOI: 10.7270/Q21N84P4
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-453]


(Homo sapiens (Human))		BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 12n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...

J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 13n/a 24n/an/an/a25



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...

J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
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