BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 89 hits with Last Name = 'kumaragurubaran' and Initial = 'n'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))		BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-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)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50231938
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2

Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16253
PNG
((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 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16259
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars
MMDB
PDB
Article
PubMed
 1.10 -53.2n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))		BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)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)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1.20 -53.0n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16047
PNG
((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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
 1.60 -52.2n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16047
PNG
((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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
 1.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2

Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16257
PNG
(1-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-N-[(1...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C34H54N6O8S/c1-18(2)12-27(29(41)13-21(7)31(42)39-30(19(3)4)34(45)36-20(5)6)38-33(44)25-14-24(15-26(16-25)40(10)49(11,46)47)32(43)35-17-28-22(8)48-23(9)37-28/h14-16,18-21,27,29-30,41H,12-13,17H2,1-11H3,(H,35,43)(H,36,45)(H,38,44)(H,39,42)/t21-,27+,29+,30+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.80 -51.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[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
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/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
 1.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2

Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240554
PNG
(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
 2n/an/an/an/an/an/an/an/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))		BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)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)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,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
 2.5 -51.1n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(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/C30H54N6O6S/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(15-43-10)33-30(41)42-16-36-22(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 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 4.40 -49.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50462838
PNG
(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
 11n/an/an/an/an/an/an/an/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
PNG
(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
 12n/an/an/an/an/an/an/an/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
PNG
(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
 13n/an/an/an/an/an/an/an/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))		BDBM16251
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(...)
Show SMILES CSCC[C@H](NC(=O)OCn1nc(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)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H54N6O6S/c1-21(2)16-28(36-32(43)27(14-15-47-8)37-34(45)46-20-40-25(7)18-24(6)39-40)29(41)17-23(5)31(42)38-30(22(3)4)33(44)35-19-26-12-10-9-11-13-26/h9-13,18,21-23,27-30,41H,14-17,19-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,45)(H,38,42)/t23-,27+,28+,29+,30+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 14 -46.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(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/C30H54N6O6S/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(15-43-10)33-30(41)42-16-36-22(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

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 15 -46.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240555
PNG
(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
 21n/an/an/an/an/an/an/an/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
PNG
(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
 23n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM16251
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(...)
Show SMILES CSCC[C@H](NC(=O)OCn1nc(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)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H54N6O6S/c1-21(2)16-28(36-32(43)27(14-15-47-8)37-34(45)46-20-40-25(7)18-24(6)39-40)29(41)17-23(5)31(42)38-30(22(3)4)33(44)35-19-26-12-10-9-11-13-26/h9-13,18,21-23,27-30,41H,14-17,19-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,45)(H,38,42)/t23-,27+,28+,29+,30+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 25 -45.1n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240572
PNG
(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
 26n/an/an/an/an/an/an/an/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))		BDBM50231932
PNG
(CHEMBL253930 | N1-((2S,3R)-3-hydroxy-4-((1-(methyl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2ccn(c2c1)S(C)(=O)=O)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C38H43N5O7S2/c1-26(29-13-9-6-10-14-29)40-37(45)31-21-32(23-33(22-31)42(2)51(3,47)48)38(46)41-34(19-27-11-7-5-8-12-27)36(44)25-39-24-28-15-16-30-17-18-43(35(30)20-28)52(4,49)50/h5-18,20-23,26,34,36,39,44H,19,24-25H2,1-4H3,(H,40,45)(H,41,46)/t26-,34+,36-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 27n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2

Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16262
PNG
(1-N-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-3-N-[(...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NC(C)c1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C35H56N6O8S/c1-18(2)13-28(29(42)14-21(7)32(43)40-30(19(3)4)35(46)36-20(5)6)39-34(45)26-15-25(16-27(17-26)41(11)50(12,47)48)33(44)37-22(8)31-23(9)49-24(10)38-31/h15-22,28-30,42H,13-14H2,1-12H3,(H,36,46)(H,37,44)(H,39,45)(H,40,43)/t21-,22?,28+,29+,30+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 27 -44.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50462836
PNG
(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
 28n/an/an/an/an/an/an/an/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 2


(Homo sapiens (Human))		BDBM16259
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 31 -44.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16259
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 41 -43.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16256
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H53N5O7S/c1-11-12-32-29(39)22-15-23(17-24(16-22)36(9)44(10,42)43)30(40)34-25(13-18(2)3)26(37)14-21(8)28(38)35-27(19(4)5)31(41)33-20(6)7/h15-21,25-27,37H,11-14H2,1-10H3,(H,32,39)(H,33,41)(H,34,40)(H,35,38)/t21-,25+,26+,27+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 52.5 -43.2n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240557
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 67n/an/an/an/an/an/an/an/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))		BDBM120273
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 81n/an/an/an/an/an/an/an/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
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 111n/an/an/an/an/an/an/an/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
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 129n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM16253
PNG
((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

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
 131 -40.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50240554
PNG
(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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
 134n/an/an/an/an/an/an/an/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))		BDBM16258
PNG
(1-N-benzyl-3-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C35H53N5O7S/c1-21(2)15-29(30(41)16-24(7)32(42)39-31(22(3)4)35(45)37-23(5)6)38-34(44)27-17-26(18-28(19-27)40(8)48(9,46)47)33(43)36-20-25-13-11-10-12-14-25/h10-14,17-19,21-24,29-31,41H,15-16,20H2,1-9H3,(H,36,43)(H,37,45)(H,38,44)(H,39,42)/t24-,29+,30+,31+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 136 -40.8n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240556
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 144n/an/an/an/an/an/an/an/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))		BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(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/C30H54N6O6S/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(15-43-10)33-30(41)42-16-36-22(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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 161 -40.3n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240559
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 176n/an/an/an/an/an/an/an/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))		BDBM50231933
PNG
(CHEMBL253929 | N1-((2S,3R)-4-((1H-indol-6-yl)methy...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2cc[nH]c2c1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C37H41N5O5S/c1-25(28-12-8-5-9-13-28)40-36(44)30-20-31(22-32(21-30)42(2)48(3,46)47)37(45)41-34(18-26-10-6-4-7-11-26)35(43)24-38-23-27-14-15-29-16-17-39-33(29)19-27/h4-17,19-22,25,34-35,38-39,43H,18,23-24H2,1-3H3,(H,40,44)(H,41,45)/t25-,34+,35-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 230n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2

Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16034
PNG
(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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
MMDB
PDB
Article
PubMed
 233 -39.4n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))		BDBM16034
PNG
(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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 240 -39.3n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM16257
PNG
(1-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-N-[(1...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NCc1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C34H54N6O8S/c1-18(2)12-27(29(41)13-21(7)31(42)39-30(19(3)4)34(45)36-20(5)6)38-33(44)25-14-24(15-26(16-25)40(10)49(11,46)47)32(43)35-17-28-22(8)48-23(9)37-28/h14-16,18-21,27,29-30,41H,12-13,17H2,1-11H3,(H,35,43)(H,36,45)(H,38,44)(H,39,42)/t21-,27+,29+,30+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 245 -39.3n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50462844
PNG
(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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 280n/an/an/an/an/an/an/an/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
PNG
(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

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 300n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-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)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 304 -38.7n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16260
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25+,30+,31+,32+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 315 -38.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50240566
PNG
(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

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 320n/an/an/an/an/an/an/an/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))		BDBM16256
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H53N5O7S/c1-11-12-32-29(39)22-15-23(17-24(16-22)36(9)44(10,42)43)30(40)34-25(13-18(2)3)26(37)14-21(8)28(38)35-27(19(4)5)31(41)33-20(6)7/h15-21,25-27,37H,11-14H2,1-10H3,(H,32,39)(H,33,41)(H,34,40)(H,35,38)/t21-,25+,26+,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 340 -38.4n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM16253
PNG
((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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
 356 -38.3n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM16261
PNG
(1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C36H55N5O8S/c1-21(2)15-29(31(43)16-24(7)33(44)40-32(22(3)4)36(47)37-23(5)6)38-34(45)26-17-27(19-28(18-26)41(8)50(9,48)49)35(46)39-30(20-42)25-13-11-10-12-14-25/h10-14,17-19,21-24,29-32,42-43H,15-16,20H2,1-9H3,(H,37,47)(H,38,45)(H,39,46)(H,40,44)/t24-,29+,30-,31+,32+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 397 -38.0n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM16262
PNG
(1-N-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-3-N-[(...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)NC(C)c1nc(C)oc1C)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |r|
Show InChI InChI=1S/C35H56N6O8S/c1-18(2)13-28(29(42)14-21(7)32(43)40-30(19(3)4)35(46)36-20(5)6)39-34(45)26-15-25(16-27(17-26)41(11)50(12,47)48)33(44)37-22(8)31-23(9)49-24(10)38-31/h15-22,28-30,42H,13-14H2,1-12H3,(H,36,46)(H,37,44)(H,39,45)(H,40,43)/t21-,22?,28+,29+,30+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 408 -37.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 89 total )  |  Next  |  Last  >>
Jump to: