Found 5 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)) | BDBM50301217
(4-(4-fluoro-5-methoxy-1-(4-(trifluoromethyl)benzyl...)Show SMILES COC1=C(F)C2CCC(Cc3ccc(cc3)C(F)(F)F)(C2C=C1)c1cn(C)c(N)n1 |c:2,23| Show InChI InChI=1S/C22H23F4N3O/c1-29-12-18(28-20(29)27)21(11-13-3-5-14(6-4-13)22(24,25)26)10-9-15-16(21)7-8-17(30-2)19(15)23/h3-8,12,15-16H,9-11H2,1-2H3,(H2,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1 |
Bioorg Med Chem Lett 19: 4993-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50301216
(4-(5-methoxy-1-(4-(trifluoromethyl)benzyl)-2,3,3a,...)Show SMILES COC1=CC2CCC(Cc3ccc(cc3)C(F)(F)F)(C2C=C1)c1cn(C)c(N)n1 |c:22,t:2| Show InChI InChI=1S/C22H24F3N3O/c1-28-13-19(27-20(28)26)21(10-9-15-11-17(29-2)7-8-18(15)21)12-14-3-5-16(6-4-14)22(23,24)25/h3-8,11,13,15,18H,9-10,12H2,1-2H3,(H2,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1 |
Bioorg Med Chem Lett 19: 4993-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50258280
(4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...)Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1 Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1 |
Bioorg Med Chem Lett 19: 4993-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50301214
(4-(1-(4-methoxyphenyl)-2-(4-(trifluoromethyl)pheny...)Show SMILES COc1ccc(cc1)C(Cc1ccc(cc1)C(F)(F)F)c1cn(C)c(N)n1 Show InChI InChI=1S/C20H20F3N3O/c1-26-12-18(25-19(26)24)17(14-5-9-16(27-2)10-6-14)11-13-3-7-15(8-4-13)20(21,22)23/h3-10,12,17H,11H2,1-2H3,(H2,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1 |
Bioorg Med Chem Lett 19: 4993-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50301215
(4-(5-methoxy-1-(2-methoxy-5-nitrobenzyl)-2,3,3a,7a...)Show SMILES COC1=CC2CCC(Cc3cc(ccc3OC)[N+]([O-])=O)(C2C=C1)c1cn(C)c(N)n1 |c:23,t:2| Show InChI InChI=1S/C22H26N4O4/c1-25-13-20(24-21(25)23)22(9-8-14-11-17(29-2)5-6-18(14)22)12-15-10-16(26(27)28)4-7-19(15)30-3/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3,(H2,23,24) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1 |
Bioorg Med Chem Lett 19: 4993-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8 |
More data for this
Ligand-Target Pair | |
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