Found 21 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16034
(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 | PDB
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| MMDB
PDB
Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50400214
(CHEMBL2181022)Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C55H76N8O12/c1-34(2)29-41(49(67)57-36(5)51(69)62(7)44(31-38-21-14-10-15-22-38)52(70)63-28-18-25-43(63)54(72)74-8)58-47(66)32-45(64)40(30-37-19-12-9-13-20-37)59-50(68)42(26-27-46(56)65)61(6)53(71)48(35(3)4)60-55(73)75-33-39-23-16-11-17-24-39/h9-17,19-24,34-36,40-45,48,64H,18,25-33H2,1-8H3,(H2,56,65)(H,57,67)(H,58,66)(H,59,68)(H,60,73)/t36-,40-,41-,42-,43-,44+,45-,48-/m0/s1 | PDB
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PC sid
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PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50400218
(CHEMBL2181018)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H65N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h9-18,25-28,31-35,38,52-53H,19-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/t27-,28-,31-,32-,33-,34+,35-,38-/m0/s1 | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067807
(CHEMBL3400767)Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H59N5O8/c1-7-22-49(23-8-2)43(55)34-21-15-20-33(27-34)40(52)47-35(25-31-16-11-9-12-17-31)38(50)28-39(51)46-36(24-29(3)4)41(53)45-30(5)42(54)48(6)37(44(56)57)26-32-18-13-10-14-19-32/h9-21,27,29-30,35-38,50H,7-8,22-26,28H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)(H,56,57)/t30-,35-,36-,37+,38-/m0/s1 | PDB
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| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067947
(CHEMBL3400753)Show SMILES COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C50H69N7O11/c1-31(2)26-38(45(61)52-33(5)47(63)57(7)40(49(65)67-8)28-35-20-14-10-15-21-35)53-43(60)29-41(58)37(27-34-18-12-9-13-19-34)54-46(62)39(24-25-42(51)59)56(6)48(64)44(32(3)4)55-50(66)68-30-36-22-16-11-17-23-36/h9-23,31-33,37-41,44,58H,24-30H2,1-8H3,(H2,51,59)(H,52,61)(H,53,60)(H,54,62)(H,55,66)/t33-,37-,38-,39-,40+,41-,44-/m0/s1 | PDB
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PubMed
| n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067813
(CHEMBL3400765)Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C51H65N5O8/c1-7-27-56(28-8-2)50(62)41-26-18-25-40(32-41)47(59)54-42(30-37-19-12-9-13-20-37)45(57)33-46(58)53-43(29-35(3)4)48(60)52-36(5)49(61)55(6)44(31-38-21-14-10-15-22-38)51(63)64-34-39-23-16-11-17-24-39/h9-26,32,35-36,42-45,57H,7-8,27-31,33-34H2,1-6H3,(H,52,60)(H,53,58)(H,54,59)/t36-,42-,43-,44+,45-/m0/s1 | PDB
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| CHEMBL
PC cid
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| Article
PubMed
| n/a | n/a | 1.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067945
(CHEMBL3400755)Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C40H58N6O10/c1-24(2)20-30(36(50)42-26(5)39(53)55-7)43-34(49)22-32(47)29(21-27-14-10-8-11-15-27)44-37(51)31(18-19-33(41)48)46(6)38(52)35(25(3)4)45-40(54)56-23-28-16-12-9-13-17-28/h8-17,24-26,29-32,35,47H,18-23H2,1-7H3,(H2,41,48)(H,42,50)(H,43,49)(H,44,51)(H,45,54)/t26-,29-,30-,31-,32-,35-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067942
(CHEMBL3400758)Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C37H53N5O9/c1-23(2)19-28(36(48)50-6)39-32(45)21-30(43)27(20-25-13-9-7-10-14-25)40-34(46)29(17-18-31(38)44)42(5)35(47)33(24(3)4)41-37(49)51-22-26-15-11-8-12-16-26/h7-16,23-24,27-30,33,43H,17-22H2,1-6H3,(H2,38,44)(H,39,45)(H,40,46)(H,41,49)/t27-,28-,29-,30-,33-/m0/s1 | PDB
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 4.46E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067804
(CHEMBL3400770)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCCC1=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C42H51N5O9/c1-26(2)21-33(39(52)43-27(3)40(53)46(4)34(42(55)56)23-29-15-9-6-10-16-29)44-36(49)25-35(48)32(22-28-13-7-5-8-14-28)45-38(51)30-17-11-18-31(24-30)41(54)47-20-12-19-37(47)50/h5-11,13-18,24,26-27,32-35,48H,12,19-23,25H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)(H,55,56)/t27-,32-,33-,34+,35-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067808
(CHEMBL3400766)Show SMILES CCCN(CCC)C(=O)c1cccc(n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C50H64N6O8/c1-7-27-56(28-8-2)49(62)40-26-18-25-39(52-40)46(59)54-41(30-36-19-12-9-13-20-36)44(57)32-45(58)53-42(29-34(3)4)47(60)51-35(5)48(61)55(6)43(31-37-21-14-10-15-22-37)50(63)64-33-38-23-16-11-17-24-38/h9-26,34-35,41-44,57H,7-8,27-33H2,1-6H3,(H,51,60)(H,53,58)(H,54,59)/t35-,41-,42-,43+,44-/m0/s1 | PDB
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| CHEMBL
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067934
(CHEMBL3400761)Show SMILES COC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C31H42N4O8/c1-20(2)28(34-31(41)43-19-22-13-9-6-10-14-22)30(40)35(3)24(15-16-26(32)37)29(39)33-23(25(36)18-27(38)42-4)17-21-11-7-5-8-12-21/h5-14,20,23-25,28,36H,15-19H2,1-4H3,(H2,32,37)(H,33,39)(H,34,41)/t23-,24-,25-,28-/m0/s1 | PDB
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| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067936
(CHEMBL3400760)Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C23H36N2O6/c1-15(2)12-18(21(28)30-6)24-20(27)14-19(26)17(13-16-10-8-7-9-11-16)25-22(29)31-23(3,4)5/h7-11,15,17-19,26H,12-14H2,1-6H3,(H,24,27)(H,25,29)/t17-,18-,19-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067806
(CHEMBL3400768)Show SMILES CCCN(CCC)C(=O)c1cccc(n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C43H58N6O8/c1-7-22-49(23-8-2)42(55)33-21-15-20-32(45-33)39(52)47-34(25-30-16-11-9-12-17-30)37(50)27-38(51)46-35(24-28(3)4)40(53)44-29(5)41(54)48(6)36(43(56)57)26-31-18-13-10-14-19-31/h9-21,28-29,34-37,50H,7-8,22-27H2,1-6H3,(H,44,53)(H,46,51)(H,47,52)(H,56,57)/t29-,34-,35-,36+,37-/m0/s1 | PDB
MMDB
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067805
(CHEMBL3400769)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCCC1=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C49H57N5O9/c1-32(2)26-40(46(59)50-33(3)47(60)53(4)41(28-35-18-10-6-11-19-35)49(62)63-31-36-20-12-7-13-21-36)51-43(56)30-42(55)39(27-34-16-8-5-9-17-34)52-45(58)37-22-14-23-38(29-37)48(61)54-25-15-24-44(54)57/h5-14,16-23,29,32-33,39-42,55H,15,24-28,30-31H2,1-4H3,(H,50,59)(H,51,56)(H,52,58)/t33-,39-,40-,41+,42-/m0/s1 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067941
(CHEMBL3400759)Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C32H44N4O8/c1-21(2)17-25(31(41)43-4)34-29(39)19-27(37)24(18-22-11-7-5-8-12-22)35-30(40)26(15-16-28(33)38)36(3)32(42)44-20-23-13-9-6-10-14-23/h5-14,21,24-27,37H,15-20H2,1-4H3,(H2,33,38)(H,34,39)(H,35,40)/t24-,25-,26-,27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067833
(CHEMBL3400764)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C35H50N4O8/c1-22(2)18-27(31(42)36-23(3)32(43)39(7)28(33(44)45)20-25-16-12-9-13-17-25)37-30(41)21-29(40)26(19-24-14-10-8-11-15-24)38-34(46)47-35(4,5)6/h8-17,22-23,26-29,40H,18-21H2,1-7H3,(H,36,42)(H,37,41)(H,38,46)(H,44,45)/t23-,26-,27-,28+,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067803
(CHEMBL3400771)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C48H58N6O7/c1-31(2)24-41(46(58)50-32(3)47(59)54(4)42(26-34-18-10-6-11-19-34)48(60)61-30-35-20-12-7-13-21-35)52-44(56)29-43(55)40(25-33-16-8-5-9-17-33)53-45(57)38(49)28-37-27-36-22-14-15-23-39(36)51-37/h5-23,27,31-32,38,40-43,51,55H,24-26,28-30,49H2,1-4H3,(H,50,58)(H,52,56)(H,53,57)/t32-,38-,40-,41-,42+,43-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067946
(CHEMBL3400754)Show SMILES COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C45H60N6O10/c1-29(2)24-35(41(55)47-30(3)43(57)50(4)37(44(58)60-6)26-32-18-12-8-13-19-32)48-40(54)27-38(52)34(25-31-16-10-7-11-17-31)49-42(56)36(22-23-39(46)53)51(5)45(59)61-28-33-20-14-9-15-21-33/h7-21,29-30,34-38,52H,22-28H2,1-6H3,(H2,46,53)(H,47,55)(H,48,54)(H,49,56)/t30-,34-,35-,36-,37+,38-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067944
(CHEMBL3400756)Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C35H49N5O9/c1-22(2)18-27(32(44)37-23(3)34(46)48-5)38-31(43)20-29(41)26(19-24-12-8-6-9-13-24)39-33(45)28(16-17-30(36)42)40(4)35(47)49-21-25-14-10-7-11-15-25/h6-15,22-23,26-29,41H,16-21H2,1-5H3,(H2,36,42)(H,37,44)(H,38,43)(H,39,45)/t23-,26-,27-,28-,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067855
(CHEMBL3400763)Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C42H56N4O8/c1-28(2)23-34(44-37(48)26-36(47)33(24-30-17-11-8-12-18-30)45-41(52)54-42(4,5)6)38(49)43-29(3)39(50)46(7)35(25-31-19-13-9-14-20-31)40(51)53-27-32-21-15-10-16-22-32/h8-22,28-29,33-36,47H,23-27H2,1-7H3,(H,43,49)(H,44,48)(H,45,52)/t29-,33-,34-,35+,36-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50067943
(CHEMBL3400757)Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C26H41N3O7/c1-16(2)13-20(23(32)27-17(3)24(33)35-7)28-22(31)15-21(30)19(14-18-11-9-8-10-12-18)29-25(34)36-26(4,5)6/h8-12,16-17,19-21,30H,13-15H2,1-7H3,(H,27,32)(H,28,31)(H,29,34)/t17-,19-,20-,21-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay |
Bioorg Med Chem 23: 1963-74 (2015)
Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B |
More data for this
Ligand-Target Pair | |
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