Found 29 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398475
(CHEMBL2179131)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0170 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398472
(CHEMBL2179138)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0360 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16254
((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
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.120 | 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 BACE1 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398473
(CHEMBL2179137)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.400 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398471
(CHEMBL2179140)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r| Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.470 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
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
MMDB
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UniProtKB/SwissProt
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antibodypedia
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| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
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UniChem
Patents
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| MMDB
PDB
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 BACE1 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398478
(CHEMBL2179139)Show SMILES CCc1cn2CC3(CC3)S(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C33H45N5O5S/c1-6-24-19-38-20-33(12-13-33)44(42,43)37(5)28-16-25(15-27(24)30(28)38)31(40)36-26(14-23-10-8-7-9-11-23)18-34-29(22(4)39)32(41)35-17-21(2)3/h7-11,15-16,19,21-22,26,29,34,39H,6,12-14,17-18,20H2,1-5H3,(H,35,41)(H,36,40)/t22-,26-,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.20 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398474
(CHEMBL2179136)Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C31H43N5O5S/c1-6-23-19-36-12-13-42(40,41)35(5)27-16-24(15-26(23)29(27)36)30(38)34-25(14-22-10-8-7-9-11-22)18-32-28(21(4)37)31(39)33-17-20(2)3/h7-11,15-16,19-21,25,28,32,37H,6,12-14,17-18H2,1-5H3,(H,33,39)(H,34,38)/t21-,25-,28-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.30 | 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 recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50398472
(CHEMBL2179138)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
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 BACE2 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398480
(CHEMBL2179134)Show SMILES CO[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C36H49N5O6S/c1-24(2)22-38-36(44)33(26(4)47-6)37-23-31(18-27-14-10-8-11-15-27)40-35(43)30-19-29(20-32(21-30)41(5)48(7,45)46)34(42)39-25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,31,33,37H,18,22-23H2,1-7H3,(H,38,44)(H,39,42)(H,40,43)/t25-,26+,31+,33+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398476
(CHEMBL2179130)Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 27 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398477
(CHEMBL2179132)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 99 | 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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50398475
(CHEMBL2179131)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 120 | 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 BACE2 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398472
(CHEMBL2179138)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 530 | 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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398473
(CHEMBL2179137)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/m0/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
| 690 | 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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398481
(CHEMBL2179133)Show SMILES CC(C)CN(C)C(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C36H49N5O6S/c1-24(2)23-40(5)36(45)33(26(4)42)37-22-31(18-27-14-10-8-11-15-27)39-35(44)30-19-29(20-32(21-30)41(6)48(7,46)47)34(43)38-25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,31,33,37,42H,18,22-23H2,1-7H3,(H,38,43)(H,39,44)/t25-,26+,31+,33+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398479
(CHEMBL2179135)Show SMILES CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H49N5O5S/c1-24(2)21-36-23-33(26(4)41)37-22-31(17-27-13-9-7-10-14-27)39-35(43)30-18-29(19-32(20-30)40(5)46(6,44)45)34(42)38-25(3)28-15-11-8-12-16-28/h7-16,18-20,24-26,31,33,36-37,41H,17,21-23H2,1-6H3,(H,38,42)(H,39,43)/t25-,26+,31+,33-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+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 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f... |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50398476
(CHEMBL2179130)Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.45E+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 BACE2 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398471
(CHEMBL2179140)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r| Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/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
| 2.00E+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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398475
(CHEMBL2179131)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/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
| 4.30E+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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398474
(CHEMBL2179136)Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C31H43N5O5S/c1-6-23-19-36-12-13-42(40,41)35(5)27-16-24(15-26(23)29(27)36)30(38)34-25(14-22-10-8-7-9-11-22)18-32-28(21(4)37)31(39)33-17-20(2)3/h7-11,15-16,19-21,25,28,32,37H,6,12-14,17-18H2,1-5H3,(H,33,39)(H,34,38)/t21-,25-,28-/m0/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
| 7.10E+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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50398476
(CHEMBL2179130)Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/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
| 8.26E+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 human cathepsin D |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398475
(CHEMBL2179131)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50231937
(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
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398476
(CHEMBL2179130)Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H47N5O5S/c1-7-32(35(43)37-22-24(2)3)36-23-30(18-26-14-10-8-11-15-26)39-34(42)29-19-28(20-31(21-29)40(5)46(6,44)45)33(41)38-25(4)27-16-12-9-13-17-27/h8-17,19-21,24-25,30,32,36H,7,18,22-23H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t25-,30+,32+/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 | 9.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398471
(CHEMBL2179140)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r| Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398472
(CHEMBL2179138)Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398474
(CHEMBL2179136)Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)Cc1ccccc1 |r| Show InChI InChI=1S/C31H43N5O5S/c1-6-23-19-36-12-13-42(40,41)35(5)27-16-24(15-26(23)29(27)36)30(38)34-25(14-22-10-8-7-9-11-22)18-32-28(21(4)37)31(39)33-17-20(2)3/h7-11,15-16,19-21,25,28,32,37H,6,12-14,17-18H2,1-5H3,(H,33,39)(H,34,38)/t21-,25-,28-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398477
(CHEMBL2179132)Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](C)O |r| Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in human neuroblastoma cells |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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