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PubMed code 17034118

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM16722
PNG
((2S)-N-(2-methylpropyl)-2-({[(4S)-2-oxo-17-(N-prop...)
Show SMILES CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)S(C)(=O)=O)c2)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1
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n/an/a 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 ...

J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
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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n/an/a 7n/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 15n/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16719
PNG
((2S)-2-({[18-(N-methylmethanesulfonamido)-2,15-dio...)
Show SMILES CC[C@H](NCC1Cc2cccc(OCCNC(=O)c3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C29H41N5O6S/c1-6-26(29(37)32-17-19(2)3)31-18-23-12-20-8-7-9-25(13-20)40-11-10-30-27(35)21-14-22(28(36)33-23)16-24(15-21)34(4)41(5,38)39/h7-9,13-16,19,23,26,31H,6,10-12,17-18H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t23?,26-/m0/s1
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n/an/a 32n/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16721
PNG
((2S)-2-({[17-(N-methylmethanesulfonamido)-2-oxo-3-...)
Show SMILES CC[C@H](NCC1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C30H44N4O4S/c1-6-28(30(36)32-19-21(2)3)31-20-26-16-23-13-9-12-22(14-23)10-7-8-11-24-15-25(29(35)33-26)18-27(17-24)34(4)39(5,37)38/h9,12-15,17-18,21,26,28,31H,6-8,10-11,16,19-20H2,1-5H3,(H,32,36)(H,33,35)/t26?,28-/m0/s1
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n/an/a 90n/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16720
PNG
((2S)-2-({[18-(N-methylmethanesulfonamido)-2-oxo-3-...)
Show SMILES CC[C@H](NCC1Cc2cccc(CCCCCc3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C31H46N4O4S/c1-6-29(31(37)33-20-22(2)3)32-21-27-17-24-14-10-13-23(15-24)11-8-7-9-12-25-16-26(30(36)34-27)19-28(18-25)35(4)40(5,38)39/h10,13-16,18-19,22,27,29,32H,6-9,11-12,17,20-21H2,1-5H3,(H,33,37)(H,34,36)/t27?,29-/m0/s1
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n/an/a 1.10E+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 ...

J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16718
PNG
(N-[4-(hydroxymethyl)-2,15-dioxo-11-oxa-3,14-diazat...)
Show SMILES CN(c1cc2cc(c1)C(=O)NC(CO)Cc1cccc(OCCNC2=O)c1)S(C)(=O)=O
Show InChI InChI=1S/C21H25N3O6S/c1-24(31(2,28)29)18-11-15-10-16(12-18)21(27)23-17(13-25)8-14-4-3-5-19(9-14)30-7-6-22-20(15)26/h3-5,9-12,17,25H,6-8,13H2,1-2H3,(H,22,26)(H,23,27)
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n/an/a 2.90E+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 ...

J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16717
PNG
(1-N-[1-hydroxy-3-(3-methoxyphenyl)propan-2-yl]-3-N...)
Show SMILES CNC(=O)c1cc(cc(c1)C(=O)NC(CO)Cc1cccc(OC)c1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C21H27N3O6S/c1-22-20(26)15-10-16(12-18(11-15)24(2)31(4,28)29)21(27)23-17(13-25)8-14-6-5-7-19(9-14)30-3/h5-7,9-12,17,25H,8,13H2,1-4H3,(H,22,26)(H,23,27)
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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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%