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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'rush' and Initial = 'dm'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50088653
PNG
(CHEMBL274152 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2C[C@@H](CC3CCC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
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 0.0840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088660
PNG
(CHEMBL10785 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](CC3CC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H27N5O3/c1-12-7-16-9-17(8-14-3-4-14)21(29)26-20(16)22(30)27(12)11-19(28)24-10-15-5-6-18(23)25-13(15)2/h5-7,14,17H,3-4,8-11H2,1-2H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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 0.210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088657
PNG
(CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088659
PNG
(CHEMBL10346 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)CC1(CC(C)C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C26H37N5O3/c1-15(2)10-26(11-16(3)4)12-20-9-17(5)31(24(33)23(20)30-25(26)34)14-22(32)28-13-19-7-8-21(27)29-18(19)6/h7-9,15-16H,10-14H2,1-6H3,(H2,27,29)(H,28,32)(H,30,34)
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088658
PNG
(CHEMBL10800 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m1/s1
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 0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088655
PNG
(CHEMBL10545 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](Cc3ccccc3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C25H27N5O3/c1-15-10-19-12-20(11-17-6-4-3-5-7-17)24(32)29-23(19)25(33)30(15)14-22(31)27-13-18-8-9-21(26)28-16(18)2/h3-10,20H,11-14H2,1-2H3,(H2,26,28)(H,27,31)(H,29,32)/t20-/m1/s1
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 0.360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088652
PNG
(CHEMBL275520 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES CC(C)C[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C22H29N5O3/c1-12(2)7-17-9-16-8-13(3)27(22(30)20(16)26-21(17)29)11-19(28)24-10-15-5-6-18(23)25-14(15)4/h5-6,8,12,17H,7,9-11H2,1-4H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088656
PNG
(CHEMBL10657 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C20H25N5O3/c1-4-13-8-15-7-11(2)25(20(28)18(15)24-19(13)27)10-17(26)22-9-14-5-6-16(21)23-12(14)3/h5-7,13H,4,8-10H2,1-3H3,(H2,21,23)(H,22,26)(H,24,27)/t13-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088661
PNG
(CHEMBL275110 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES CCC[C@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088654
PNG
(CHEMBL273861 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2CCC(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C18H21N5O3/c1-10-7-12-4-6-15(24)22-17(12)18(26)23(10)9-16(25)20-8-13-3-5-14(19)21-11(13)2/h3,5,7H,4,6,8-9H2,1-2H3,(H2,19,21)(H,20,25)(H,22,24)
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 350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088653
PNG
(CHEMBL274152 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2C[C@@H](CC3CCC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
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 420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088658
PNG
(CHEMBL10800 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m1/s1
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 510n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088652
PNG
(CHEMBL275520 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES CC(C)C[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C22H29N5O3/c1-12(2)7-17-9-16-8-13(3)27(22(30)20(16)26-21(17)29)11-19(28)24-10-15-5-6-18(23)25-14(15)4/h5-6,8,12,17H,7,9-11H2,1-4H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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 580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088660
PNG
(CHEMBL10785 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](CC3CC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H27N5O3/c1-12-7-16-9-17(8-14-3-4-14)21(29)26-20(16)22(30)27(12)11-19(28)24-10-15-5-6-18(23)25-13(15)2/h5-7,14,17H,3-4,8-11H2,1-2H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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 770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088657
PNG
(CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1
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 860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088659
PNG
(CHEMBL10346 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)CC1(CC(C)C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C26H37N5O3/c1-15(2)10-26(11-16(3)4)12-20-9-17(5)31(24(33)23(20)30-25(26)34)14-22(32)28-13-19-7-8-21(27)29-18(19)6/h7-9,15-16H,10-14H2,1-6H3,(H2,27,29)(H,28,32)(H,30,34)
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 1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088656
PNG
(CHEMBL10657 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C20H25N5O3/c1-4-13-8-15-7-11(2)25(20(28)18(15)24-19(13)27)10-17(26)22-9-14-5-6-16(21)23-12(14)3/h5-7,13H,4,8-10H2,1-3H3,(H2,21,23)(H,22,26)(H,24,27)/t13-/m1/s1
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 4.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088655
PNG
(CHEMBL10545 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](Cc3ccccc3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C25H27N5O3/c1-15-10-19-12-20(11-17-6-4-3-5-7-17)24(32)29-23(19)25(33)30(15)14-22(31)27-13-18-8-9-21(26)28-16(18)2/h3-10,20H,11-14H2,1-2H3,(H2,26,28)(H,27,31)(H,29,32)/t20-/m1/s1
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 1.27E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088661
PNG
(CHEMBL275110 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES CCC[C@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m0/s1
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 2.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088654
PNG
(CHEMBL273861 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2CCC(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C18H21N5O3/c1-10-7-12-4-6-15(24)22-17(12)18(26)23(10)9-16(25)20-8-13-3-5-14(19)21-11(13)2/h3,5,7H,4,6,8-9H2,1-2H3,(H2,19,21)(H,20,25)(H,22,24)
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 1.01E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit trypsin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16694
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16693
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16692
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16696
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16695
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16701
PNG
((2S)-2-{[(2S)-2-({3-[(Z)-2-[(1S,2S)-2-methylcyclop...)
Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(\C=C/[C@H]2C[C@@H]2C)cc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16698
PNG
(1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]a...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16697
PNG
(1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-...)
Show SMILES CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C32H40FN5O5S/c1-6-34-30(39)22(3)35-20-28(16-23-10-8-7-9-11-23)37-32(41)26-17-25(18-29(19-26)38(4)44(5,42)43)31(40)36-21(2)24-12-14-27(33)15-13-24/h7-15,17-19,21-22,28,35H,6,16,20H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t21-,22+,28+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16691
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,29+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16699
PNG
(1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H42FN5O5S/c1-25(29-15-17-32(38)18-16-29)41-36(45)30-20-31(22-34(21-30)43(3)49(4,47)48)37(46)42-33(19-27-11-7-5-8-12-27)24-39-26(2)35(44)40-23-28-13-9-6-10-14-28/h5-18,20-22,25-26,33,39H,19,23-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,33+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16689
PNG
(1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16046
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16044
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-p...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1 |r|
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16690
PNG
(1,3,5-trisubstituted aromatic scaffold, 2b | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CN)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1
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n/an/a 5.90E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16700
PNG
(1-[(2S)-2-{[(2S)-2-[(3-{[(1R)-1-(4-fluorophenyl)et...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)N1CCCC1C(O)=O |r|
Show InChI InChI=1S/C35H42FN5O7S/c1-22(25-12-14-28(36)15-13-25)38-32(42)26-18-27(20-30(19-26)40(3)49(4,47)48)33(43)39-29(17-24-9-6-5-7-10-24)21-37-23(2)34(44)41-16-8-11-31(41)35(45)46/h5-7,9-10,12-15,18-20,22-23,29,31,37H,8,11,16-17,21H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23+,29+,31?/m1/s1
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n/an/a 1.72E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16043
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-(2-cyanoph...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)-c1ccccc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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n/an/a 2.10E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16042
PNG
(5-{[(5-aminopentyl)carbamoyl]methoxy}-3-N-[(1R)-1-...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)C(=O)N(CC=C)CC=C)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1
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n/an/a 2.50E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16045
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1S)-1-p...)
Show SMILES C[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1 |r|
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...

J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair