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Compile Data Set for Download or QSAR

Found 7 hits of ki data for polymerid = 1671,1712,50006601,50007155   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16292
PNG
(3-N-[(2S,3S,5R)-3-amino-5-[(4-fluorophenyl)carbamo...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C[C@@H](C)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1
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Article
PubMed
26 -10.2n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16291
PNG
(3-N-[(2S,3S,5R)-3-amino-5-{[(1S)-1-(benzylcarbamoy...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H53N5O4/c1-6-21-44(22-7-2)39(48)32-20-14-19-31(25-32)37(46)42-34(24-29-15-10-8-11-16-29)33(40)23-28(5)36(45)43-35(27(3)4)38(47)41-26-30-17-12-9-13-18-30/h8-20,25,27-28,33-35H,6-7,21-24,26,40H2,1-5H3,(H,41,47)(H,42,46)(H,43,45)/t28-,33+,34+,35+/m1/s1
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Article
PubMed
33 -10.1n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16286
PNG
(3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-met...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H54N4O5/c1-8-18-40(19-9-2)36(45)29-17-13-16-28(22-29)34(43)38-30(20-24(3)4)31(41)21-26(7)33(42)39-32(25(5)6)35(44)37-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32,41H,8-9,18-21,23H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)/t26-,30+,31+,32+/m1/s1
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PubMed
71 -9.65n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16287
PNG
(3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoy...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H55N5O4/c1-8-18-41(19-9-2)36(45)29-17-13-16-28(22-29)34(43)39-31(20-24(3)4)30(37)21-26(7)33(42)40-32(25(5)6)35(44)38-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32H,8-9,18-21,23,37H2,1-7H3,(H,38,44)(H,39,43)(H,40,42)/t26-,30+,31+,32+/m1/s1
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Article
PubMed
120 -9.34n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16289
PNG
(3-N-[(1R,3S,4S)-1-[(4-fluorophenyl)carbamoyl]-3-hy...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C30H42FN3O4/c1-6-15-34(16-7-2)30(38)23-10-8-9-22(19-23)29(37)33-26(17-20(3)4)27(35)18-21(5)28(36)32-25-13-11-24(31)12-14-25/h8-14,19-21,26-27,35H,6-7,15-18H2,1-5H3,(H,32,36)(H,33,37)/t21-,26+,27+/m1/s1
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PubMed
1.30E+3 -7.94n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16290
PNG
(3-N-[(1R,3S,4S)-3-amino-1-[(4-fluorophenyl)carbamo...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C30H43FN4O3/c1-6-15-35(16-7-2)30(38)23-10-8-9-22(19-23)29(37)34-27(17-20(3)4)26(32)18-21(5)28(36)33-25-13-11-24(31)12-14-25/h8-14,19-21,26-27H,6-7,15-18,32H2,1-5H3,(H,33,36)(H,34,37)/t21-,26+,27+/m1/s1
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Article
PubMed
3.00E+3 -7.45n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (human))
BDBM16288
PNG
(3-N-[(1R,3R,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoy...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H55N5O4/c1-8-18-41(19-9-2)36(45)29-17-13-16-28(22-29)34(43)39-31(20-24(3)4)30(37)21-26(7)33(42)40-32(25(5)6)35(44)38-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32H,8-9,18-21,23,37H2,1-7H3,(H,38,44)(H,39,43)(H,40,42)/t26-,30-,31+,32+/m1/s1
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Article
PubMed
1.13E+4 -6.68n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...


J Med Chem 49: 839-42 (2006)

More data for this
Ligand-Target Pair