Found 195 hits of ic50 for UniProtKB: P56817 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM376564
(US9918985, Example 20a Isomer 1)Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:2.1,wD:5.5,c:20,t:16,(9.21,-3.04,;8.44,-1.7,;6.9,-1.7,;6.13,-3.04,;4.59,-3.04,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.17,.45,;-2.55,-.16,;-2.55,1.38,;-3.88,2.15,;-5.21,1.38,;-5.21,-.16,;-3.88,-.93,;-6.55,-.93,;-7.88,-1.7,;-9.21,-2.47,;4.59,-.37,;6.13,-.37,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26? | PDB
UniProtKB/SwissProt
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| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393100
(CHEMBL2152915 | US10231967, Example 125 | US991898...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
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UniChem
Similars
| US Patent
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136800
(US10231967, Example 48-Isomer-5 | US8865911, 48 Is...)Show SMILES CC1=N[C@]2(C[C@H](Oc3ccc(cc23)-c2cccc(Cl)c2)[C@@H]2CCCOC2)N=C1N |r,c:30,t:1| Show InChI InChI=1S/C23H24ClN3O2/c1-14-22(25)27-23(26-14)12-21(17-5-3-9-28-13-17)29-20-8-7-16(11-19(20)23)15-4-2-6-18(24)10-15/h2,4,6-8,10-11,17,21H,3,5,9,12-13H2,1H3,(H2,25,27)/t17-,21+,23-/m1/s1 | PDB
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| PC cid
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UniChem
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136858
(US10231967, Example 93 | US8865911, 93 | US8865911...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Br)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.92,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25BrN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136863
(US10231967, Example 100 | US8865911, 100 | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(Cl)c(F)c(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.88,-4.03,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.92,;-6.55,.38,;-7.88,1.15,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H24ClFN4O/c1-14-23(29)31-25(30-14)20-10-15(17-9-18(13-28)22(27)21(26)11-17)3-4-16(20)12-24(25)7-5-19(32-2)6-8-24/h3-4,9-11,19H,5-8,12H2,1-2H3,(H2,29,31)/t19-,24-,25-/m0/s1 | PDB
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| n/a | n/a | 0.720 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136856
(US10231967, Example 92-Isomer-1 | US8865911, 92 Is...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wD:5.5,13.15,2.1,c:20,t:16,(8.55,-1.36,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-4.55,-1.93,;-5.88,-1.16,;-7.21,-1.92,;-8.55,-1.15,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21-,25-,26-/m1/s1 | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
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| n/a | n/a | 0.840 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393102
(CHEMBL2152917 | US10231967, Example 20t | US886591...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22? | PDB
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UniChem
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| n/a | n/a | 0.890 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM369599
(3-[(1r,4r)-4″-Amino-4-(difluoromethoxy)-5...)Show SMILES COc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:13.13,16.20,c:30,t:26,(-3.98,4.41,;-5.32,3.64,;-5.32,2.1,;-6.65,1.33,;-6.65,-.21,;-5.32,-.98,;-3.98,-.21,;-3.98,1.33,;-2.65,-.98,;-2.65,-2.52,;-1.32,-3.29,;.02,-2.52,;1.48,-2.99,;2.39,-1.75,;3.16,-.41,;4.7,-.41,;5.47,-1.75,;4.7,-3.08,;3.16,-3.08,;7.01,-1.75,;7.78,-3.08,;9.32,-3.08,;7.01,-4.41,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;.02,-.98,;-1.32,-.21,;-7.98,-.98,;-9.32,-1.75,)| Show InChI InChI=1S/C26H26F2N4O2/c1-15-23(30)32-26(31-15)22-12-17(19-9-16(14-29)10-21(11-19)33-2)3-4-18(22)13-25(26)7-5-20(6-8-25)34-24(27)28/h3-4,9-12,20,24H,5-8,13H2,1-2H3,(H2,30,32)/t20-,25-,26? | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136739
(US10231967, Example 119 | US8865911, 20e | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.21,-.59,;6.44,-1.93,;4.9,-1.93,;4.13,-.59,;2.59,-.59,;1.82,-1.93,;.92,-3.17,;-.55,-2.69,;-1.88,-3.47,;-3.21,-2.69,;-3.21,-1.15,;-1.88,-.38,;-.55,-1.15,;.92,-.68,;-.33,.23,;.15,1.69,;-.62,3.02,;1.69,1.69,;2.46,3.02,;2.16,.23,;-4.55,-.38,;-5.88,-1.15,;-7.21,-.38,;-7.21,1.15,;-5.88,1.93,;-5.88,3.47,;-4.55,1.15,;2.59,-3.26,;4.13,-3.26,)| Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23? | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM41537
(US10231967, Example 114 | US8865911, 114 | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-3.98,1.33,;-5.32,2.1,;-6.65,1.33,;-6.65,-.21,;-5.32,-.98,;-7.98,-.98,;-9.32,-1.75,;-10.65,-2.52,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C18H18N4O2/c1-12-4-2-3-5-14(12)10-22-11-15(9-19-22)20-18(23)16-8-17(24-21-16)13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,20,23) | PDB
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136830
(US10231967, Example 67 | US8865911, 67 | US8865911...)Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(c1)C#CC |r,wD:15.16,18.24,c:5,t:2,(-2.16,1.48,;-.62,1.48,;.15,.15,;-.33,-1.31,;.92,-2.22,;2.16,-1.31,;1.69,.15,;2.46,1.48,;-.55,-2.7,;-1.88,-1.93,;-3.21,-2.7,;-3.21,-4.24,;-1.88,-5,;-.55,-4.24,;.92,-4.71,;1.82,-3.47,;2.59,-2.13,;4.13,-2.13,;4.9,-3.47,;4.13,-4.8,;2.59,-4.8,;6.44,-3.47,;7.21,-4.8,;-4.55,-1.93,;-5.88,-2.7,;-7.21,-1.93,;-7.21,-.39,;-5.88,.38,;-4.55,-.39,;-5.88,1.93,;-5.88,3.47,;-5.88,5,)| Show InChI InChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)/t22-,26-,27? | PDB
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| PC cid
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136871
(US10231967, Example 108 | US8865911, 108 | US99189...)Show SMILES CC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cc(Cl)cc(c1)C#N |r,wD:14.15,17.23,c:4,t:1,(-.06,3.59,;.71,2.25,;.24,.79,;1.48,-.12,;2.73,.79,;2.25,2.25,;3.02,3.59,;.02,-.59,;-1.32,.18,;-2.65,-.59,;-2.65,-2.13,;-1.32,-2.9,;.02,-2.13,;1.48,-2.61,;2.39,-1.36,;3.16,-.03,;4.7,-.03,;5.47,-1.36,;4.7,-2.69,;3.16,-2.69,;7.01,-1.36,;7.78,-2.69,;9.32,-2.69,;7.01,-4.03,;-3.98,.18,;-3.98,1.72,;-5.32,2.49,;-5.32,4.03,;-6.65,1.72,;-6.65,.18,;-5.32,-.59,;-7.98,-.59,;-9.32,-1.36,)| Show InChI InChI=1S/C25H23ClF2N4O/c1-14-22(30)32-25(31-14)21-11-16(18-8-15(13-29)9-19(26)10-18)2-3-17(21)12-24(25)6-4-20(5-7-24)33-23(27)28/h2-3,8-11,20,23H,4-7,12H2,1H3,(H2,30,32)/t20-,24-,25? | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136833
(US10231967, Example 73 | US8865911, 73 | US9000182...)Show SMILES CC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@H](O)CC3)[C@]3(N=C(C)C(N)=N3)c2c1 |r,wU:21.23,wD:14.14,17.18,c:28,t:24,(-8.83,-2.47,;-7.5,-1.7,;-6.16,-.93,;-4.83,-.16,;-4.83,1.38,;-3.49,2.15,;-2.16,1.38,;-2.16,-.16,;-3.49,-.93,;-.83,-.93,;-.83,-2.47,;.51,-3.24,;1.84,-2.47,;3.3,-2.95,;4.21,-1.7,;4.98,-.37,;6.52,-.37,;7.29,-1.7,;8.83,-1.7,;6.52,-3.04,;4.98,-3.04,;3.3,-.46,;2.06,.45,;2.53,1.91,;1.76,3.24,;4.07,1.91,;4.84,3.24,;4.55,.45,;1.84,-.93,;.51,-.16,)| Show InChI InChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21-,24-,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136789
(US8865911, 30c | US9918985, Example 30e)Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(c1)C#CC |c:23,t:19| Show InChI InChI=1S/C25H26N4O2/c1-4-5-17-12-19(15-27-14-17)18-6-7-22-21(13-18)25(28-16(2)23(26)29-25)24(31-22)10-8-20(30-3)9-11-24/h6-7,12-15,20H,8-11H2,1-3H3,(H2,26,29) | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393103
(CHEMBL2151058 | US10231967, Example 20z | US991898...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cccc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(25.81,-10.6,;25.05,-9.26,;23.51,-9.24,;22.75,-7.91,;21.21,-7.89,;20.44,-9.22,;19.54,-10.47,;18.07,-10.01,;16.73,-10.79,;15.4,-10.01,;15.4,-8.47,;16.73,-7.7,;18.06,-8.46,;19.53,-7.98,;18.61,-6.74,;19.5,-5.48,;19,-4.03,;20.97,-5.95,;22.21,-5.03,;20.99,-7.49,;14.07,-7.7,;14.07,-6.16,;12.74,-5.39,;11.4,-6.16,;11.41,-7.71,;12.74,-8.47,;10.08,-8.48,;8.73,-9.24,;7.39,-10,;21.2,-10.56,;22.73,-10.56,)| Show InChI InChI=1S/C27H29N3O/c1-4-6-19-7-5-8-20(15-19)21-9-10-22-17-26(13-11-23(31-3)12-14-26)27(24(22)16-21)29-18(2)25(28)30-27/h5,7-10,15-16,23H,11-14,17H2,1-3H3,(H2,28,30)/t23-,26-,27? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136849
(US10231967, Example 86 | US8865911, 86 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.16,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.16,;-7.21,-3.47,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H26F2N4O/c1-15-24(30)32-26(31-15)22-12-17(19-9-16(14-29)10-20(11-19)23(27)28)3-4-18(22)13-25(26)7-5-21(33-2)6-8-25/h3-4,9-12,21,23H,5-8,13H2,1-2H3,(H2,30,32)/t21-,25-,26-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136861
(US10231967, Example 98 | US8865911, 98 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(OC)ccc2F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-4.55,-.93,;-5.88,-.16,;-7.21,-.93,;-8.55,-.16,;-5.88,1.38,;-4.55,2.15,;-3.21,1.38,;-1.88,2.15,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C25H28FN3O2/c1-15-23(27)29-25(28-15)21-12-16(20-13-19(31-3)6-7-22(20)26)4-5-17(21)14-24(25)10-8-18(30-2)9-11-24/h4-7,12-13,18H,8-11,14H2,1-3H3,(H2,27,29)/t18-,24-,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393104
(CHEMBL2152918 | US10231967, Example 20aa | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Br)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(44.87,-11.75,;44.11,-10.41,;42.57,-10.39,;41.81,-9.06,;40.27,-9.04,;39.5,-10.37,;38.6,-11.63,;37.13,-11.16,;35.79,-11.94,;34.46,-11.17,;34.46,-9.62,;35.79,-8.85,;37.12,-9.61,;38.59,-9.13,;37.67,-7.89,;38.56,-6.64,;38.07,-5.18,;40.04,-7.1,;41.27,-6.18,;40.05,-8.64,;33.13,-8.85,;33.13,-7.31,;31.8,-6.54,;30.47,-7.31,;30.47,-8.86,;29.14,-9.63,;31.8,-9.62,;40.26,-11.71,;41.8,-11.71,)| Show InChI InChI=1S/C23H25BrN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23? | PDB
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393100
(CHEMBL2152915 | US10231967, Example 125 | US991898...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136858
(US10231967, Example 93 | US8865911, 93 | US8865911...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Br)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.92,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25BrN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
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| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136830
(US10231967, Example 67 | US8865911, 67 | US8865911...)Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(c1)C#CC |r,wD:15.16,18.24,c:5,t:2,(-2.16,1.48,;-.62,1.48,;.15,.15,;-.33,-1.31,;.92,-2.22,;2.16,-1.31,;1.69,.15,;2.46,1.48,;-.55,-2.7,;-1.88,-1.93,;-3.21,-2.7,;-3.21,-4.24,;-1.88,-5,;-.55,-4.24,;.92,-4.71,;1.82,-3.47,;2.59,-2.13,;4.13,-2.13,;4.9,-3.47,;4.13,-4.8,;2.59,-4.8,;6.44,-3.47,;7.21,-4.8,;-4.55,-1.93,;-5.88,-2.7,;-7.21,-1.93,;-7.21,-.39,;-5.88,.38,;-4.55,-.39,;-5.88,1.93,;-5.88,3.47,;-5.88,5,)| Show InChI InChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)/t22-,26-,27? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136847
(US10231967, Example 84 | US8865911, 84 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-.16,;-7.21,-2.47,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C24H25F3N4O/c1-14-21(28)31-23(30-14)20-10-15(17-9-18(13-29-12-17)24(25,26)27)3-4-16(20)11-22(23)7-5-19(32-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,28,31)/t19-,22-,23-/m0/s1 | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136850
(US10231967, Example 87 | US8865911, 87 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(OC)c(F)c(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-4.55,-1.93,;-5.88,-1.16,;-7.21,-1.93,;-8.55,-1.16,;-5.88,.38,;-7.21,1.15,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H27FN4O2/c1-15-24(29)31-26(30-15)21-11-16(18-10-19(14-28)23(27)22(12-18)33-3)4-5-17(21)13-25(26)8-6-20(32-2)7-9-25/h4-5,10-12,20H,6-9,13H2,1-3H3,(H2,29,31)/t20-,25-,26-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136854
(US10231967, Example 91 | US8865911, 91 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.92,;-7.88,-3.46,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393099
(CHEMBL2152914 | US10231967, Example 122 | US991898...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM376580
(US9918985, Example 20i Isomer 2)Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1 |r,wU:2.1,wD:5.5,c:20,t:16,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-3.04,;3.26,-3.04,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-8.08,1.21,;-7.17,2.78,;3.26,-.37,;4.8,-.37,)| Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22+,23? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136736
(US10231967, Example 20b | US8865911, 20b | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(ccn2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(9.21,-.37,;8.44,-1.7,;6.9,-1.7,;6.13,-.37,;4.59,-.37,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.17,.45,;-2.55,-.16,;-3.88,-.93,;-5.21,-.16,;-5.21,1.38,;-3.88,2.15,;-2.55,1.38,;-6.55,-.93,;-7.88,-1.7,;-9.21,-2.47,;4.59,-3.04,;6.13,-3.04,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-10-13-28-23(14-18)19-6-7-20-16-25(11-8-21(31-3)9-12-25)26(22(20)15-19)29-17(2)24(27)30-26/h6-7,10,13-15,21H,8-9,11-12,16H2,1-3H3,(H2,27,30)/t21-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393106
(CHEMBL2152920 | US10231967, Example 72 | US9918985...)Show SMILES CCC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1 |r,wD:15.15,18.22,c:30,t:26,(8.12,-19.34,;9.45,-20.12,;10.79,-19.37,;12.13,-18.61,;13.46,-17.83,;13.46,-16.29,;14.79,-15.52,;16.12,-16.29,;16.12,-17.83,;14.79,-18.6,;17.45,-18.6,;17.45,-20.14,;18.78,-20.91,;20.12,-20.13,;21.59,-20.6,;22.49,-19.35,;23.26,-18.01,;24.8,-18.03,;25.56,-19.37,;24.79,-20.69,;23.25,-20.68,;27.1,-19.38,;27.86,-20.72,;21.58,-18.1,;20.66,-16.87,;21.55,-15.61,;21.06,-14.15,;23.03,-16.07,;24.26,-15.16,;23.04,-17.61,;20.11,-18.59,;18.78,-17.83,)| Show InChI InChI=1S/C27H30N4O/c1-4-5-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(32-3)10-12-26)27(24(21)14-20)30-18(2)25(28)31-27/h7-8,13-14,16-17,23H,4,9-12,15H2,1-3H3,(H2,28,31)/t23-,26-,27? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136739
(US10231967, Example 119 | US8865911, 20e | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.21,-.59,;6.44,-1.93,;4.9,-1.93,;4.13,-.59,;2.59,-.59,;1.82,-1.93,;.92,-3.17,;-.55,-2.69,;-1.88,-3.47,;-3.21,-2.69,;-3.21,-1.15,;-1.88,-.38,;-.55,-1.15,;.92,-.68,;-.33,.23,;.15,1.69,;-.62,3.02,;1.69,1.69,;2.46,3.02,;2.16,.23,;-4.55,-.38,;-5.88,-1.15,;-7.21,-.38,;-7.21,1.15,;-5.88,1.93,;-5.88,3.47,;-4.55,1.15,;2.59,-3.26,;4.13,-3.26,)| Show InChI InChI=1S/C23H25ClN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136743
(US10231967, Example 20g | US8865911, 20g | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2ccc(F)c(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(8.55,-.37,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-7.21,2.15,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C25H25FN4O/c1-15-23(28)30-25(29-15)21-12-17(16-5-6-22(26)19(11-16)14-27)3-4-18(21)13-24(25)9-7-20(31-2)8-10-24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,28,30)/t20-,24-,25? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136834
(US8865911, 74 | US9918985, Example 74)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(C)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(8.55,-.59,;7.78,-1.93,;6.24,-1.93,;5.47,-.59,;3.93,-.59,;3.16,-1.93,;2.25,-3.17,;.79,-2.69,;-.55,-3.47,;-1.88,-2.69,;-1.88,-1.15,;-.55,-.38,;.79,-1.15,;2.25,-.68,;1.01,.23,;1.48,1.69,;.71,3.02,;3.02,1.69,;3.79,3.02,;3.5,.23,;-3.21,-.38,;-3.21,1.15,;-4.55,1.93,;-4.55,3.47,;-5.88,1.15,;-5.88,-.38,;-4.55,-1.15,;-7.21,-1.15,;-8.55,-1.93,;3.93,-3.26,;5.47,-3.26,)| Show InChI InChI=1S/C26H28N4O/c1-16-10-18(15-27)12-21(11-16)19-4-5-20-14-25(8-6-22(31-3)7-9-25)26(23(20)13-19)29-17(2)24(28)30-26/h4-5,10-13,22H,6-9,14H2,1-3H3,(H2,28,30)/t22-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136851
(US10231967, Example 88 | US8865911, 88 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(F)cc(F)c2)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.88,-3.26,;7.11,-1.93,;5.57,-1.93,;4.8,-.59,;3.26,-.59,;2.49,-1.93,;1.59,-3.17,;.12,-2.7,;-1.21,-3.46,;-2.55,-2.7,;-2.55,-1.16,;-1.21,-.39,;.12,-1.16,;1.59,-.68,;.34,.23,;.82,1.69,;.05,3.02,;2.36,1.69,;3.13,3.02,;2.83,.23,;-3.88,-.39,;-5.21,-1.16,;-6.55,-.39,;-7.88,-1.16,;-6.55,1.15,;-5.21,1.92,;-5.21,3.46,;-3.88,1.15,;3.26,-3.26,;4.8,-3.26,)| Show InChI InChI=1S/C24H25F2N3O/c1-14-22(27)29-24(28-14)21-11-15(17-9-18(25)12-19(26)10-17)3-4-16(21)13-23(24)7-5-20(30-2)6-8-23/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,27,29)/t20-,23-,24-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136829
(US10231967, Example 65 | US8865911, 65 | US8865911...)Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(Cl)c1 |r,wD:15.16,18.24,c:5,t:2,(-2.16,3.02,;-.62,3.02,;.15,1.69,;-.33,.23,;.92,-.68,;2.16,.23,;1.69,1.69,;2.46,3.02,;-.55,-1.16,;-1.88,-.39,;-3.21,-1.16,;-3.21,-2.7,;-1.88,-3.47,;-.55,-2.7,;.92,-3.17,;1.82,-1.93,;2.59,-.59,;4.13,-.59,;4.9,-1.93,;4.13,-3.26,;2.59,-3.26,;6.44,-1.93,;7.21,-3.26,;-4.55,-.39,;-5.88,-1.16,;-7.21,-.39,;-7.21,1.15,;-5.88,1.93,;-5.88,3.47,;-4.55,1.15,)| Show InChI InChI=1S/C24H27ClN4O/c1-3-21-22(26)29-24(28-21)20-11-15(17-10-18(25)14-27-13-17)4-5-16(20)12-23(24)8-6-19(30-2)7-9-23/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H2,26,29)/t19-,23-,24? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136947
(US10231967, Example 96 | US8865911, 97 Isomer 2 | ...)Show SMILES COCc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:14.14,17.21,c:29,t:25,(-3.21,4.62,;-3.21,3.08,;-4.55,2.31,;-4.55,.77,;-5.88,,;-5.88,-1.54,;-4.55,-2.31,;-3.21,-1.54,;-3.21,,;-1.88,-2.31,;-1.88,-3.85,;-.55,-4.62,;.79,-3.85,;2.25,-4.33,;3.16,-3.08,;3.93,-1.75,;5.47,-1.75,;6.24,-3.08,;5.47,-4.41,;3.93,-4.41,;7.78,-3.08,;8.87,-1.99,;2.25,-1.83,;1.01,-.93,;1.48,.54,;.71,1.87,;3.02,.54,;3.79,1.87,;3.5,-.93,;.79,-2.31,;-.55,-1.54,;-7.21,-2.31,;-8.55,-3.08,)| Show InChI InChI=1S/C27H30N4O2/c1-17-25(29)31-27(30-17)24-13-20(22-11-18(15-28)10-19(12-22)16-32-2)4-5-21(24)14-26(27)8-6-23(33-3)7-9-26/h4-5,10-13,23H,6-9,14,16H2,1-3H3,(H2,29,31)/t23-,26-,27? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136848
(US10231967, Example 85 | US8865911, 85 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.15,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.15,;-7.21,-3.46,;-8.55,-2.69,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25F3N4O/c1-15-23(31)33-25(32-15)22-12-17(19-9-16(14-30)10-20(11-19)26(27,28)29)3-4-18(22)13-24(25)7-5-21(34-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,31,33)/t21-,24-,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136865
(US10231967, Example 102 | US8865911, 102 | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(ccc2F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-4.55,-.93,;-5.88,-.16,;-5.88,1.38,;-4.55,2.15,;-3.21,1.38,;-1.88,2.15,;-7.21,-.93,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C25H25FN4O/c1-15-23(28)30-25(29-15)21-12-17(20-11-16(14-27)3-6-22(20)26)4-5-18(21)13-24(25)9-7-19(31-2)8-10-24/h3-6,11-12,19H,7-10,13H2,1-2H3,(H2,28,30)/t19-,24-,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136852
(US10231967, Example 89 | US8865911, 89 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cccc(OC)c2F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-7.21,-.93,;-8.55,-.16,;-4.55,-.93,;-4.55,-2.47,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C25H28FN3O2/c1-15-23(27)29-25(28-15)20-13-16(19-5-4-6-21(31-3)22(19)26)7-8-17(20)14-24(25)11-9-18(30-2)10-12-24/h4-8,13,18H,9-12,14H2,1-3H3,(H2,27,29)/t18-,24-,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136835
(US10231967, Example 118 | US8865911, 75 | US886591...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(F)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.69,;5.57,-2.69,;4.8,-1.36,;3.26,-1.36,;2.49,-2.69,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.15,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.15,;-5.21,-1.93,;-6.55,-1.15,;-7.88,-1.93,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25FN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136862
(US10231967, Example 99 | US8865911, 99 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(F)ccc2F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-5.21,2.15,;-3.88,1.38,;-2.55,2.15,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C24H25F2N3O/c1-14-22(27)29-24(28-14)20-11-15(19-12-17(25)5-6-21(19)26)3-4-16(20)13-23(24)9-7-18(30-2)8-10-23/h3-6,11-12,18H,7-10,13H2,1-2H3,(H2,27,29)/t18-,23-,24-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM50393101
(CHEMBL2152916 | US10231967, Example 20i | US886591...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1 |r,wD:5.5,2.1,c:20,t:16,(43.93,-2.27,;43.17,-.93,;41.63,-.91,;40.87,.42,;39.33,.44,;38.56,-.89,;37.66,-2.14,;36.19,-1.68,;34.85,-2.46,;33.52,-1.68,;33.52,-.14,;34.85,.63,;36.18,-.13,;37.65,.35,;36.73,1.59,;37.62,2.85,;37.13,4.3,;39.09,2.38,;40.33,3.3,;39.11,.84,;32.19,.63,;30.85,1.4,;29.51,2.17,;28.74,3.49,;27.97,2.16,;39.32,-2.23,;40.86,-2.23,)| Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136768
(US10231967, Example 20y | US8865911, 20y | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2ccnc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(9.21,-.37,;8.44,-1.7,;6.9,-1.7,;6.13,-.37,;4.59,-.37,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.16,.45,;-2.55,-.16,;-2.55,1.38,;-3.88,2.15,;-5.21,1.38,;-5.21,-.16,;-3.88,-.93,;-6.55,-.93,;-7.88,-1.7,;-9.21,-2.47,;4.59,-3.04,;6.13,-3.04,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-21-14-19(10-13-28-21)18-6-7-20-16-25(11-8-22(31-3)9-12-25)26(23(20)15-18)29-17(2)24(27)30-26/h6-7,10,13-15,22H,8-9,11-12,16H2,1-3H3,(H2,27,30)/t22-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM376718
(US9918985, Example 50 Isomer 2)Show SMILES CC1=N[C@@]2(CC(Oc3ccc(cc23)-c2cccc(Cl)c2)[C@H]2CCOC(C)(C)C2)N=C1N |r,c:32,t:1| Show InChI InChI=1S/C25H28ClN3O2/c1-15-23(27)29-25(28-15)14-22(18-9-10-30-24(2,3)13-18)31-21-8-7-17(12-20(21)25)16-5-4-6-19(26)11-16/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3,(H2,27,29)/t18-,22?,25-/m0/s1 | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136788
(US10231967, Example 30d | US8865911, 30d | US99189...)Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(Cl)c1 |c:23,t:19,(7.79,-2.33,;7.02,-1,;5.48,-1,;4.71,-2.33,;3.17,-2.33,;2.4,-1,;3.17,.33,;4.71,.33,;1.92,-2.46,;.38,-2.46,;-.65,-3.61,;-2.16,-3.29,;-2.63,-1.82,;-1.6,-.68,;-.1,-1,;1.15,-.09,;-.1,.81,;.38,2.28,;-.39,3.61,;1.92,2.28,;2.69,3.61,;2.4,.81,;-4.12,-1.43,;-4.52,.06,;-6.01,.46,;-7.1,-.63,;-6.7,-2.12,;-7.79,-3.2,;-5.21,-2.51,)| Show InChI InChI=1S/C22H23ClN4O2/c1-13-20(24)27-22(26-13)18-10-14(15-9-16(23)12-25-11-15)3-4-19(18)29-21(22)7-5-17(28-2)6-8-21/h3-4,9-12,17H,5-8H2,1-2H3,(H2,24,27) | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136737
(US10231967, Example 20c | US8865911, 20c | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C#N)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-4.55,-1.93,;-5.88,-1.15,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;-7.21,-1.93,;-8.55,-2.69,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25N5O/c1-16-24(29)31-26(30-16)23-12-19(21-10-17(14-27)9-18(11-21)15-28)3-4-20(23)13-25(26)7-5-22(32-2)6-8-25/h3-4,9-12,22H,5-8,13H2,1-2H3,(H2,29,31)/t22-,25-,26? | PDB
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University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136859
(US10231967, Example 95 | US8865911, 95 | US9918985...)Show SMILES CCc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:13.13,16.20,c:28,t:24,(-8.55,-1.15,;-7.21,-1.92,;-5.88,-1.16,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-3.21,-1.16,;-4.55,-1.93,;-1.88,-1.93,;-1.88,-3.47,;-.55,-4.23,;.79,-3.47,;2.25,-3.94,;3.16,-2.7,;3.93,-1.36,;5.47,-1.36,;6.24,-2.7,;5.47,-4.03,;3.93,-4.03,;7.78,-2.7,;8.55,-1.36,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;.79,-1.93,;-.55,-1.16,;-4.55,2.69,;-4.55,4.23,)| Show InChI InChI=1S/C27H30N4O/c1-4-18-11-19(16-28)13-22(12-18)20-5-6-21-15-26(9-7-23(32-3)8-10-26)27(24(21)14-20)30-17(2)25(29)31-27/h5-6,11-14,23H,4,7-10,15H2,1-3H3,(H2,29,31)/t23-,26-,27? | PDB
UniProtKB/SwissProt
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| PC cid
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| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136787
(US10231967, Example 30c | US8865911, 30b | US99189...)Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(C)C(N)=N1)-c1cccc(Cl)c1 |c:23,t:19,(7.79,-2.33,;7.02,-1,;5.48,-1,;4.71,-2.33,;3.17,-2.33,;2.4,-1,;3.17,.33,;4.71,.33,;1.92,-2.46,;.38,-2.46,;-.65,-3.61,;-2.16,-3.29,;-2.63,-1.82,;-1.6,-.68,;-.1,-1,;1.15,-.09,;-.1,.81,;.38,2.28,;-.39,3.61,;1.92,2.28,;2.69,3.61,;2.4,.81,;-4.12,-1.43,;-4.52,.06,;-6.01,.46,;-7.1,-.63,;-6.7,-2.12,;-7.79,-3.2,;-5.21,-2.51,)| Show InChI InChI=1S/C23H24ClN3O2/c1-14-21(25)27-23(26-14)19-13-16(15-4-3-5-17(24)12-15)6-7-20(19)29-22(23)10-8-18(28-2)9-11-22/h3-7,12-13,18H,8-11H2,1-2H3,(H2,25,27) | PDB
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| PC cid
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| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136741
(US10231967, Example 20f | US8865911, 20f | US99189...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(F)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.21,-.59,;6.44,-1.93,;4.9,-1.93,;4.13,-.59,;2.59,-.59,;1.82,-1.93,;.92,-3.17,;-.55,-2.69,;-1.88,-3.47,;-3.21,-2.69,;-3.21,-1.15,;-1.88,-.38,;-.55,-1.15,;.92,-.68,;-.33,.23,;.15,1.69,;-.62,3.02,;1.69,1.69,;2.46,3.02,;2.16,.23,;-4.55,-.38,;-5.88,-1.15,;-7.21,-.38,;-7.21,1.15,;-5.88,1.93,;-5.88,3.47,;-4.55,1.15,;2.59,-3.26,;4.13,-3.26,)| Show InChI InChI=1S/C23H25FN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23? | PDB
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| PC cid
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136829
(US10231967, Example 65 | US8865911, 65 | US8865911...)Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(Cl)c1 |r,wD:15.16,18.24,c:5,t:2,(-2.16,3.02,;-.62,3.02,;.15,1.69,;-.33,.23,;.92,-.68,;2.16,.23,;1.69,1.69,;2.46,3.02,;-.55,-1.16,;-1.88,-.39,;-3.21,-1.16,;-3.21,-2.7,;-1.88,-3.47,;-.55,-2.7,;.92,-3.17,;1.82,-1.93,;2.59,-.59,;4.13,-.59,;4.9,-1.93,;4.13,-3.26,;2.59,-3.26,;6.44,-1.93,;7.21,-3.26,;-4.55,-.39,;-5.88,-1.16,;-7.21,-.39,;-7.21,1.15,;-5.88,1.93,;-5.88,3.47,;-4.55,1.15,)| Show InChI InChI=1S/C24H27ClN4O/c1-3-21-22(26)29-24(28-21)20-11-15(17-10-18(25)14-27-13-17)4-5-16(20)12-23(24)8-6-19(30-2)7-9-23/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H2,26,29)/t19-,23-,24? | PDB
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| PC cid
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| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136835
(US10231967, Example 118 | US8865911, 75 | US886591...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(F)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.69,;5.57,-2.69,;4.8,-1.36,;3.26,-1.36,;2.49,-2.69,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.15,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.15,;-5.21,-1.93,;-6.55,-1.15,;-7.88,-1.93,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25FN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25? | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
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| US Patent
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1 [1-460]
(Homo sapiens (Human)) | BDBM136824
(US10231967, Example 61 | US8865911, 61 | US9918985...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cnc(C)c(Cl)c2)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-7.88,-.93,;-5.21,-.93,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C24H27ClN4O/c1-14-21(25)11-18(13-27-14)16-4-5-17-12-23(8-6-19(30-3)7-9-23)24(20(17)10-16)28-15(2)22(26)29-24/h4-5,10-11,13,19H,6-9,12H2,1-3H3,(H2,26,29)/t19-,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
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| US Patent
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
| Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ... |
J Med Chem 50: 3906-20 (2007)
BindingDB Entry DOI: 10.7270/Q2CR5WP7 |
More data for this
Ligand-Target Pair | |
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