Found 52 hits with Last Name = 'yen' and Initial = 'yc' 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)) | BDBM50042296
(CHEMBL3352906)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r| Show InChI InChI=1S/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16253
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r| Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM50042296
(CHEMBL3352906)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r| Show InChI InChI=1S/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of Cathepsin D (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042285
(CHEMBL3361302)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29-,30+,34-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240554
(CHEMBL4081377)Show SMILES [H][C@]1(NCCN(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C38H43N5O6S/c1-26(29-17-11-6-12-18-29)40-36(45)30-22-31(24-32(23-30)42(2)50(3,48)49)37(46)41-33(21-27-13-7-4-8-14-27)35(44)34-38(47)43(20-19-39-34)25-28-15-9-5-10-16-28/h4-18,22-24,26,33-35,39,44H,19-21,25H2,1-3H3,(H,40,45)(H,41,46)/t26-,33+,34+,35+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042297
(CHEMBL3361313)Show SMILES CC[C@@H](Cc1nc(C)cs1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)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)NCC(C)C |r| Show InChI InChI=1S/C36H64N6O7S/c1-13-25(16-29-39-24(9)19-50-29)32(45)41-27(18-38-35(48)49-36(10,11)12)33(46)40-26(14-20(2)3)28(43)15-23(8)31(44)42-30(22(6)7)34(47)37-17-21(4)5/h19-23,25-28,30,43H,13-18H2,1-12H3,(H,37,47)(H,38,48)(H,40,46)(H,41,45)(H,42,44)/t23-,25+,26+,27+,28+,30+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462838
(CHEMBL4239092)Show SMILES [H][C@@]12OCC[C@]1([H])C(=NO2)C(=O)N[C@@H](CSC)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)NCC(C)C |r,c:8| Show InChI InChI=1S/C29H51N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-23,29,35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240565
(CHEMBL4092310)Show SMILES [H][C@]1(NC[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C39H45N5O6S/c1-26(29-18-12-7-13-19-29)41-37(46)30-22-31(24-32(23-30)44(3)51(4,49)50)38(47)42-34(21-28-16-10-6-11-17-28)36(45)35-39(48)43(2)33(25-40-35)20-27-14-8-5-9-15-27/h5-19,22-24,26,33-36,40,45H,20-21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,33-,34+,35+,36+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM120272
(US8703947, GRL- 0849AL)Show SMILES CC(C)CN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)C1=O |r| Show InChI InChI=1S/C35H45N5O6S/c1-23(2)22-40-17-16-36-31(35(40)44)32(41)30(18-25-12-8-6-9-13-25)38-34(43)28-19-27(20-29(21-28)39(4)47(5,45)46)33(42)37-24(3)26-14-10-7-11-15-26/h6-15,19-21,23-24,30-32,36,41H,16-18,22H2,1-5H3,(H,37,42)(H,38,43)/t24-,30+,31+,32+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042295
(CHEMBL3361312)Show SMILES CC[C@@H](Cc1csc(C)n1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)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)NCC(C)C |r| Show InChI InChI=1S/C36H64N6O7S/c1-13-25(16-26-19-50-24(9)39-26)32(45)41-28(18-38-35(48)49-36(10,11)12)33(46)40-27(14-20(2)3)29(43)15-23(8)31(44)42-30(22(6)7)34(47)37-17-21(4)5/h19-23,25,27-30,43H,13-18H2,1-12H3,(H,37,47)(H,38,48)(H,40,46)(H,41,45)(H,42,44)/t23-,25+,27+,28+,29+,30+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240555
(CHEMBL4089241)Show SMILES [H][C@]1(NCCN(CCC)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C34H43N5O6S/c1-5-17-39-18-16-35-30(34(39)43)31(40)29(19-24-12-8-6-9-13-24)37-33(42)27-20-26(21-28(22-27)38(3)46(4,44)45)32(41)36-23(2)25-14-10-7-11-15-25/h6-15,20-23,29-31,35,40H,5,16-19H2,1-4H3,(H,36,41)(H,37,42)/t23-,29+,30+,31+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240569
(CHEMBL4067893)Show SMILES [H][C@]12COC(=O)N1C(=O)[C@@]([H])(NC2)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C33H37N5O8S/c1-20(22-12-8-5-9-13-22)35-30(40)23-15-24(17-25(16-23)37(2)47(3,44)45)31(41)36-27(14-21-10-6-4-7-11-21)29(39)28-32(42)38-26(18-34-28)19-46-33(38)43/h4-13,15-17,20,26-29,34,39H,14,18-19H2,1-3H3,(H,35,40)(H,36,41)/t20-,26+,27+,28+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240572
(CHEMBL4078781)Show SMILES [H][C@]12CCCN1C(=O)[C@@]([H])(NC2)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C34H41N5O6S/c1-22(24-13-8-5-9-14-24)36-32(41)25-18-26(20-28(19-25)38(2)46(3,44)45)33(42)37-29(17-23-11-6-4-7-12-23)31(40)30-34(43)39-16-10-15-27(39)21-35-30/h4-9,11-14,18-20,22,27,29-31,35,40H,10,15-17,21H2,1-3H3,(H,36,41)(H,37,42)/t22-,27-,29+,30+,31+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462836
(CHEMBL4239838)Show SMILES [H][C@]12ON=C(C(=O)N[C@@H](CS(C)(=O)=O)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)NCC(C)C)[C@@]1([H])CCCO2 |r,t:3| Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(23(36)13-19(7)26(37)34-24(18(5)6)28(39)31-14-17(3)4)32-27(38)22(15-45(8,41)42)33-29(40)25-20-10-9-11-43-30(20)44-35-25/h16-24,30,36H,9-15H2,1-8H3,(H,31,39)(H,32,38)(H,33,40)(H,34,37)/t19-,20-,21+,22+,23+,24+,30+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042298
(CHEMBL3361314)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1nc(C)cs1)C(C)C)C(C)C |r| Show InChI InChI=1S/C37H66N6O7S/c1-20(2)14-27(29(44)15-24(9)32(45)43-31(23(7)8)35(48)38-17-21(3)4)41-34(47)28(18-39-36(49)50-37(11,12)13)42-33(46)26(22(5)6)16-30-40-25(10)19-51-30/h19-24,26-29,31,44H,14-18H2,1-13H3,(H,38,48)(H,39,49)(H,41,47)(H,42,46)(H,43,45)/t24-,26-,27+,28+,29+,31+/m1/s1 | PDB
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| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042294
(CHEMBL3361311)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1csc(C)n1)C(C)C |r| Show InChI InChI=1S/C35H62N6O7S/c1-19(2)13-26(28(42)15-23(8)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)27(17-37-34(47)48-35(10,11)12)40-30(43)22(7)14-25-18-49-24(9)38-25/h18-23,26-29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,26-,27-,28-,29-/m0/s1 | PDB
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042286
(CHEMBL3361303)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cn1nc(C)cc1C)C(C)C |r| Show InChI InChI=1S/C36H65N7O7/c1-20(2)14-27(29(44)15-23(7)31(45)41-30(22(5)6)34(48)37-17-21(3)4)39-33(47)28(18-38-35(49)50-36(11,12)13)40-32(46)24(8)19-43-26(10)16-25(9)42-43/h16,20-24,27-30,44H,14-15,17-19H2,1-13H3,(H,37,48)(H,38,49)(H,39,47)(H,40,46)(H,41,45)/t23-,24+,27+,28+,29+,30+/m1/s1 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042288
(CHEMBL3361305)Show SMILES CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)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)NCC(C)C |r| Show InChI InChI=1S/C37H67N7O7/c1-14-27(20-44-26(10)17-25(9)43-44)33(47)41-29(19-39-36(50)51-37(11,12)13)34(48)40-28(15-21(2)3)30(45)16-24(8)32(46)42-31(23(6)7)35(49)38-18-22(4)5/h17,21-24,27-31,45H,14-16,18-20H2,1-13H3,(H,38,49)(H,39,50)(H,40,48)(H,41,47)(H,42,46)/t24-,27+,28+,29+,30+,31+/m1/s1 | PDB
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| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042292
(CHEMBL3361309)Show SMILES CSC[C@H](NC(=O)[C@@H](C)Cn1nc(C)cc1C)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)NCC(C)C |r| Show InChI InChI=1S/C32H58N6O5S/c1-18(2)12-25(27(39)13-21(7)29(40)36-28(20(5)6)32(43)33-15-19(3)4)34-31(42)26(17-44-11)35-30(41)22(8)16-38-24(10)14-23(9)37-38/h14,18-22,25-28,39H,12-13,15-17H2,1-11H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t21-,22+,25+,26+,27+,28+/m1/s1 | PDB
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| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240557
(CHEMBL4065655)Show SMILES [H][C@]1(NCCN(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23 |r| Show InChI InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1 | PDB
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| 67 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50042296
(CHEMBL3352906)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r| Show InChI InChI=1S/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/m1/s1 | PDB
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| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of memapsin 1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM120273
(US8703947, GRL- 0889AL)Show SMILES COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c3ccccc3)N(C)S(C)(=O)=O)C2=O)cc1 |r| Show InChI InChI=1S/C39H45N5O7S/c1-26(29-13-9-6-10-14-29)41-37(46)30-22-31(24-32(23-30)43(2)52(4,49)50)38(47)42-34(21-27-11-7-5-8-12-27)36(45)35-39(48)44(20-19-40-35)25-28-15-17-33(51-3)18-16-28/h5-18,22-24,26,34-36,40,45H,19-21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,34+,35+,36+/m1/s1 | PDB
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| 81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462840
(CHEMBL4247466)Show SMILES [H][C@@]12OCC[C@]1([H])C(=NO2)C(=O)N[C@@H](CS(C)(=O)=O)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)NCC(C)C |r,c:8| Show InChI InChI=1S/C29H51N5O9S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-44(8,40)41)32-28(39)24-19-9-10-42-29(19)43-34-24/h15-23,29,35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,29+/m1/s1 | PDB
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| 111 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM120276
(US8703947, GRL- 1079AL)Show SMILES COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c3ccccc3)N(C)S(C)(=O)=O)C2=O)c1 |r| Show InChI InChI=1S/C39H45N5O7S/c1-26(29-15-9-6-10-16-29)41-37(46)30-22-31(24-32(23-30)43(2)52(4,49)50)38(47)42-34(21-27-12-7-5-8-13-27)36(45)35-39(48)44(19-18-40-35)25-28-14-11-17-33(20-28)51-3/h5-17,20,22-24,26,34-36,40,45H,18-19,21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,34+,35+,36+/m1/s1 | PDB
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| 129 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50240554
(CHEMBL4081377)Show SMILES [H][C@]1(NCCN(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C38H43N5O6S/c1-26(29-17-11-6-12-18-29)40-36(45)30-22-31(24-32(23-30)42(2)50(3,48)49)37(46)41-33(21-27-13-7-4-8-14-27)35(44)34-38(47)43(20-19-39-34)25-28-15-9-5-10-16-28/h4-18,22-24,26,33-35,39,44H,19-21,25H2,1-3H3,(H,40,45)(H,41,46)/t26-,33+,34+,35+/m1/s1 | PDB
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| 134 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE2 (unknown origin) |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240556
(CHEMBL4079215)Show SMILES [H][C@]1(NCCN(Cc2ccccc2OC)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C39H45N5O7S/c1-26(28-15-9-6-10-16-28)41-37(46)30-22-31(24-32(23-30)43(2)52(4,49)50)38(47)42-33(21-27-13-7-5-8-14-27)36(45)35-39(48)44(20-19-40-35)25-29-17-11-12-18-34(29)51-3/h5-18,22-24,26,33,35-36,40,45H,19-21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,33+,35+,36+/m1/s1 | PDB
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| 144 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042290
(CHEMBL3361307)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)Cn1nc(C)cc1C)C(C)C |r| Show InChI InChI=1S/C39H71N7O7/c1-22(2)15-29(21-46-28(11)18-27(10)45-46)35(49)43-31(20-41-38(52)53-39(12,13)14)36(50)42-30(16-23(3)4)32(47)17-26(9)34(48)44-33(25(7)8)37(51)40-19-24(5)6/h18,22-26,29-33,47H,15-17,19-21H2,1-14H3,(H,40,51)(H,41,52)(H,42,50)(H,43,49)(H,44,48)/t26-,29+,30+,31+,32+,33+/m1/s1 | PDB
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| 148 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240559
(CHEMBL4087999)Show SMILES [H][C@]1(NC[C@@H](C)N(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C39H45N5O6S/c1-26-24-40-35(39(48)44(26)25-29-16-10-6-11-17-29)36(45)34(20-28-14-8-5-9-15-28)42-38(47)32-21-31(22-33(23-32)43(3)51(4,49)50)37(46)41-27(2)30-18-12-7-13-19-30/h5-19,21-23,26-27,34-36,40,45H,20,24-25H2,1-4H3,(H,41,46)(H,42,47)/t26-,27-,34+,35+,36+/m1/s1 | PDB
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| 176 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042293
(CHEMBL3361310)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](C)Cn1nc(C)cc1C)C(C)C |r| Show InChI InChI=1S/C32H58N6O7S/c1-18(2)12-25(27(39)13-21(7)29(40)36-28(20(5)6)32(43)33-15-19(3)4)34-31(42)26(17-46(11,44)45)35-30(41)22(8)16-38-24(10)14-23(9)37-38/h14,18-22,25-28,39H,12-13,15-17H2,1-11H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t21-,22+,25+,26+,27+,28+/m1/s1 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 192 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042291
(CHEMBL3361308)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cn1ccc(C)n1)C(C)C |r| Show InChI InChI=1S/C35H63N7O7/c1-20(2)15-26(28(43)16-23(7)30(44)40-29(22(5)6)33(47)36-17-21(3)4)38-32(46)27(18-37-34(48)49-35(10,11)12)39-31(45)24(8)19-42-14-13-25(9)41-42/h13-14,20-24,26-29,43H,15-19H2,1-12H3,(H,36,47)(H,37,48)(H,38,46)(H,39,45)(H,40,44)/t23-,24+,26+,27+,28+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 201 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462844
(CHEMBL4251397)Show SMILES [H][C@]12OCC[C@@]1([H])C(=NO2)C(=O)N[C@@H](CS(C)(=O)=O)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)NCC(C)C |r,c:8| Show InChI InChI=1S/C29H51N5O9S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-44(8,40)41)32-28(39)24-19-9-10-42-29(19)43-34-24/h15-23,29,35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19+,20+,21+,22+,23+,29-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240562
(CHEMBL4059708)Show SMILES [H][C@@]1(CN(Cc2ccccc2)[C@H](C)CN1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C39H47N5O5S/c1-27-24-40-36(26-44(27)25-30-16-10-6-11-17-30)37(45)35(20-29-14-8-5-9-15-29)42-39(47)33-21-32(22-34(23-33)43(3)50(4,48)49)38(46)41-28(2)31-18-12-7-13-19-31/h5-19,21-23,27-28,35-37,40,45H,20,24-26H2,1-4H3,(H,41,46)(H,42,47)/t27-,28-,35+,36-,37+/m1/s1 | PDB
MMDB
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UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240566
(CHEMBL4064628)Show SMILES [H][C@]1(NC[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC |r| Show InChI InChI=1S/C36H46N4O4/c1-5-17-40(18-6-2)35(43)29-20-25(3)19-28(23-29)34(42)38-31(22-27-15-11-8-12-16-27)33(41)32-36(44)39(4)30(24-37-32)21-26-13-9-7-10-14-26/h7-16,19-20,23,30-33,37,41H,5-6,17-18,21-22,24H2,1-4H3,(H,38,42)/t30-,31+,32+,33+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042289
(CHEMBL3361306)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](Cn1nc(C)cc1C)C(C)C)C(C)C |r| Show InChI InChI=1S/C38H69N7O7/c1-21(2)15-29(31(46)16-25(9)33(47)43-32(24(7)8)36(50)39-18-22(3)4)41-35(49)30(19-40-37(51)52-38(12,13)14)42-34(48)28(23(5)6)20-45-27(11)17-26(10)44-45/h17,21-25,28-32,46H,15-16,18-20H2,1-14H3,(H,39,50)(H,40,51)(H,41,49)(H,42,48)(H,43,47)/t25-,28-,29+,30+,31+,32+/m1/s1 | PDB
MMDB
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PC sid
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Similars
| Article
PubMed
| 471 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462839
(CHEMBL4238400)Show SMILES [H][C@]12OCC[C@@]1([H])C(=NO2)C(=O)N[C@@H](CSC)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)NCC(C)C |r,c:8| Show InChI InChI=1S/C29H51N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-23,29,35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19+,20+,21+,22+,23+,29-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 554 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462835
(CHEMBL4249165)Show SMILES [H][C@@]12ON=C(C(=O)N[C@@H](CS(C)(=O)=O)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)NCC(C)C)[C@]1([H])CCCO2 |r,t:3| Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(23(36)13-19(7)26(37)34-24(18(5)6)28(39)31-14-17(3)4)32-27(38)22(15-45(8,41)42)33-29(40)25-20-10-9-11-43-30(20)44-35-25/h16-24,30,36H,9-15H2,1-8H3,(H,31,39)(H,32,38)(H,33,40)(H,34,37)/t19-,20+,21+,22+,23+,24+,30-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462841
(CHEMBL4237697)Show SMILES [H][C@]12CCO[C@@]1([H])ON=C2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)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)NCC(C)C |r,c:9| Show InChI InChI=1S/C33H58N6O9/c1-17(2)13-22(24(40)14-20(7)27(41)38-25(19(5)6)29(43)34-15-18(3)4)36-28(42)23(16-35-32(45)47-33(8,9)10)37-30(44)26-21-11-12-46-31(21)48-39-26/h17-25,31,40H,11-16H2,1-10H3,(H,34,43)(H,35,45)(H,36,42)(H,37,44)(H,38,41)/t20-,21-,22+,23+,24+,25+,31+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 809 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50240554
(CHEMBL4081377)Show SMILES [H][C@]1(NCCN(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C38H43N5O6S/c1-26(29-17-11-6-12-18-29)40-36(45)30-22-31(24-32(23-30)42(2)50(3,48)49)37(46)41-33(21-27-13-7-4-8-14-27)35(44)34-38(47)43(20-19-39-34)25-28-15-9-5-10-16-28/h4-18,22-24,26,33-35,39,44H,19-21,25H2,1-3H3,(H,40,45)(H,41,46)/t26-,33+,34+,35+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| Article
PubMed
| 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of Cathepsin D (unknown origin) |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50042287
(CHEMBL3361304)Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](C)Cn1nc(C)cc1C)C(C)C |r| Show InChI InChI=1S/C36H65N7O7/c1-20(2)14-27(29(44)15-23(7)31(45)41-30(22(5)6)34(48)37-17-21(3)4)39-33(47)28(18-38-35(49)50-36(11,12)13)40-32(46)24(8)19-43-26(10)16-25(9)42-43/h16,20-24,27-30,44H,14-15,17-19H2,1-13H3,(H,37,48)(H,38,49)(H,39,47)(H,40,46)(H,41,45)/t23-,24-,27+,28+,29+,30+/m1/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.64E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 668-72 (2015)
Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462842
(CHEMBL4241442)Show SMILES [H][C@@]12CCO[C@]1([H])ON=C2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)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)NCC(C)C |r,c:9| Show InChI InChI=1S/C33H58N6O9/c1-17(2)13-22(24(40)14-20(7)27(41)38-25(19(5)6)29(43)34-15-18(3)4)36-28(42)23(16-35-32(45)47-33(8,9)10)37-30(44)26-21-11-12-46-31(21)48-39-26/h17-25,31,40H,11-16H2,1-10H3,(H,34,43)(H,35,45)(H,36,42)(H,37,44)(H,38,41)/t20-,21+,22+,23+,24+,25+,31-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| Article
PubMed
| 4.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240568
(CHEMBL4103058)Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC2)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C34H41N5O6S/c1-22(24-13-8-5-9-14-24)36-32(41)25-18-26(20-28(19-25)38(2)46(3,44)45)33(42)37-29(17-23-11-6-4-7-12-23)31(40)30-34(43)39-16-10-15-27(39)21-35-30/h4-9,11-14,18-20,22,27,29-31,35,40H,10,15-17,21H2,1-3H3,(H,36,41)(H,37,42)/t22-,27+,29+,30+,31+/m1/s1 | PDB
MMDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.69E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50240557
(CHEMBL4065655)Show SMILES [H][C@]1(NCCN(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23 |r| Show InChI InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 7.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE2 (unknown origin) |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240564
(CHEMBL4068368)Show SMILES [H][C@]1(NC[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C45H49N5O6S/c1-31(35-22-14-7-15-23-35)47-43(52)36-26-37(28-38(27-36)49(2)57(3,55)56)44(53)48-40(25-33-18-10-5-11-19-33)42(51)41-45(54)50(30-34-20-12-6-13-21-34)39(29-46-41)24-32-16-8-4-9-17-32/h4-23,26-28,31,39-42,46,51H,24-25,29-30H2,1-3H3,(H,47,52)(H,48,53)/t31-,39-,40+,41+,42+/m1/s1 | PDB
MMDB
KEGG
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B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462837
(CHEMBL4239247)Show SMILES [H][C@]12OCC[C@@]1([H])C(=NO2)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r,c:8| Show InChI InChI=1S/C28H36N4O8S/c1-38-20-10-6-9-19(13-20)15-29-16-24(33)22(14-18-7-4-3-5-8-18)30-26(34)23(17-41(2,36)37)31-27(35)25-21-11-12-39-28(21)40-32-25/h3-10,13,21-24,28-29,33H,11-12,14-17H2,1-2H3,(H,30,34)(H,31,35)/t21-,22-,23-,24+,28+/m0/s1 | PDB
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UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 2.88E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240571
(CHEMBL4095715)Show SMILES [H][C@]1(NC[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C45H49N5O6S/c1-31(35-22-14-7-15-23-35)47-43(52)36-26-37(28-38(27-36)49(2)57(3,55)56)44(53)48-40(25-33-18-10-5-11-19-33)42(51)41-45(54)50(30-34-20-12-6-13-21-34)39(29-46-41)24-32-16-8-4-9-17-32/h4-23,26-28,31,39-42,46,51H,24-25,29-30H2,1-3H3,(H,47,52)(H,48,53)/t31-,39+,40+,41+,42+/m1/s1 | PDB
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| CHEMBL
PC cid
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UniChem
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| Article
PubMed
| 3.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462843
(CHEMBL4244219)Show SMILES [H][C@@]12OCC[C@]1([H])C(=NO2)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r,c:8| Show InChI InChI=1S/C28H36N4O8S/c1-38-20-10-6-9-19(13-20)15-29-16-24(33)22(14-18-7-4-3-5-8-18)30-26(34)23(17-41(2,36)37)31-27(35)25-21-11-12-39-28(21)40-32-25/h3-10,13,21-24,28-29,33H,11-12,14-17H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,23+,24-,28+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240570
(CHEMBL4087083)Show SMILES [H][C@]1(NC[C@H](C)N(Cc2ccccc2)C1=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C39H45N5O6S/c1-26-24-40-35(39(48)44(26)25-29-16-10-6-11-17-29)36(45)34(20-28-14-8-5-9-15-28)42-38(47)32-21-31(22-33(23-32)43(3)51(4,49)50)37(46)41-27(2)30-18-12-7-13-19-30/h5-19,21-23,26-27,34-36,40,45H,20,24-25H2,1-4H3,(H,41,46)(H,42,47)/t26-,27+,34-,35-,36-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 5.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala... |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50462838
(CHEMBL4239092)Show SMILES [H][C@@]12OCC[C@]1([H])C(=NO2)C(=O)N[C@@H](CSC)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)NCC(C)C |r,c:8| Show InChI InChI=1S/C29H51N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-23,29,35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 343 | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) by cell-based assay |
Bioorg Med Chem Lett 28: 2605-2610 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240572
(CHEMBL4078781)Show SMILES [H][C@]12CCCN1C(=O)[C@@]([H])(NC2)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C34H41N5O6S/c1-22(24-13-8-5-9-14-24)36-32(41)25-18-26(20-28(19-25)38(2)46(3,44)45)33(42)37-29(17-23-11-6-4-7-12-23)31(40)30-34(43)39-16-10-15-27(39)21-35-30/h4-9,11-14,18-20,22,27,29-31,35,40H,10,15-17,21H2,1-3H3,(H,36,41)(H,37,42)/t22-,27-,29+,30+,31+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 184 | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50240569
(CHEMBL4067893)Show SMILES [H][C@]12COC(=O)N1C(=O)[C@@]([H])(NC2)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C33H37N5O8S/c1-20(22-12-8-5-9-13-22)35-30(40)23-15-24(17-25(16-23)37(2)47(3,44)45)31(41)36-27(14-21-10-6-4-7-11-21)29(39)28-32(42)38-26(18-34-28)19-46-33(38)43/h4-13,15-17,20,26-29,34,39H,14,18-19H2,1-3H3,(H,35,40)(H,36,41)/t20-,26+,27+,28+,29+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | n/a | 80 | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay |
Bioorg Med Chem Lett 27: 2432-2438 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX |
More data for this
Ligand-Target Pair | |
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