Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50046106 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)) | BDBM50210579
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1 | PDB
MMDB
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| CHEMBL
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| MMDB
Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of active BACE1 (unknown origin) |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50210579
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
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| MMDB
Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)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
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| MMDB
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PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of active BACE1 (unknown origin) |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50094979
(CHEMBL3589002)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
MMDB
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UniProtKB/SwissProt
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PC cid
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| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50094977
(CHEMBL3589000)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O20/c1-29(2)22-39(65-59(90)44(28-49(80)81)69-57(88)41(23-30(3)4)67-54(85)37(61)18-20-46(74)75)45(73)24-32(7)52(83)71-50(31(5)6)60(91)70-43(25-34-12-10-9-11-13-34)58(89)68-42(26-35-14-16-36(72)17-15-35)56(87)63-33(8)53(84)64-38(19-21-47(76)77)55(86)66-40(51(62)82)27-48(78)79/h9-17,29-33,37-45,50,72-73H,18-28,61H2,1-8H3,(H2,62,82)(H,63,87)(H,64,84)(H,65,90)(H,66,86)(H,67,85)(H,68,89)(H,69,88)(H,70,91)(H,71,83)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50094976
(CHEMBL3588999)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50094978
(CHEMBL3589001)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50210579
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50094976
(CHEMBL3588999)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)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
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UniProtKB/SwissProt
B.MOAD
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| Purchase
CHEMBL
MCE
MMDB
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PDB
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| MMDB
PDB
Article
PubMed
| 9.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Inhibition of pro-BACE1 (unknown origin) |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50094979
(CHEMBL3589002)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50094977
(CHEMBL3589000)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O20/c1-29(2)22-39(65-59(90)44(28-49(80)81)69-57(88)41(23-30(3)4)67-54(85)37(61)18-20-46(74)75)45(73)24-32(7)52(83)71-50(31(5)6)60(91)70-43(25-34-12-10-9-11-13-34)58(89)68-42(26-35-14-16-36(72)17-15-35)56(87)63-33(8)53(84)64-38(19-21-47(76)77)55(86)66-40(51(62)82)27-48(78)79/h9-17,29-33,37-45,50,72-73H,18-28,61H2,1-8H3,(H2,62,82)(H,63,87)(H,64,84)(H,65,90)(H,66,86)(H,67,85)(H,68,89)(H,69,88)(H,70,91)(H,71,83)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50094978
(CHEMBL3589001)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this
Ligand-Target Pair | |
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