Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50041970 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)) | BDBM50419871
(CHEMBL1957483)Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |r,t:1,4| Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)/t22-/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 | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419864
(CHEMBL1957476)Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cccnc1F |t:1,4| Show InChI InChI=1S/C24H18F5N5O/c25-19-18(5-2-10-31-19)14-3-1-4-16(11-14)24(15-6-8-17(9-7-15)35-21(26)27)20-32-12-23(28,29)13-34(20)22(30)33-24/h1-11,21H,12-13H2,(H2,30,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419858
(CHEMBL1957481)Show SMILES COCCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:14,23| Show InChI InChI=1S/C24H22F4N4O2/c1-33-12-3-2-5-16-6-4-7-18(13-16)24(17-8-10-19(11-9-17)34-21(25)26)20-30-14-23(27,28)15-32(20)22(29)31-24/h4,6-11,13,21H,3,12,14-15H2,1H3,(H2,29,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419863
(CHEMBL1957475)Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:17,26| Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419859
(CHEMBL1957482)Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |t:1,4| Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419862
(CHEMBL1957474)Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1 |t:1,4| Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419860
(CHEMBL1957471)Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24| Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/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 | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419857
(CHEMBL1957480)Show SMILES COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:13,22| Show InChI InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419865
(CHEMBL1957478)Show SMILES COc1ccc(cc1C)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(F)c(c1)-c1cccnc1 |t:11,20| Show InChI InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419860
(CHEMBL1957471)Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24| Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/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 | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419861
(CHEMBL1957473)Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(c1)-c1cncnc1 |t:10,19| Show InChI InChI=1S/C23H20F2N6O/c1-32-19-7-5-17(6-8-19)23(20-29-12-22(24,25)13-31(20)21(26)30-23)18-4-2-3-15(9-18)16-10-27-14-28-11-16/h2-11,14H,12-13H2,1H3,(H2,26,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 182 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419869
(CHEMBL1957477)Show SMILES COc1ccc(F)c(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccncc1 |t:18,27| Show InChI InChI=1S/C24H20F3N5O/c1-33-18-5-6-20(25)19(12-18)15-3-2-4-17(11-15)24(16-7-9-29-10-8-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 282 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50419868
(CHEMBL1957472)Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |t:1,4| Show InChI InChI=1S/C21H17F2N7/c22-20(23)11-28-18-21(16-4-6-25-7-5-16,29-19(24)30(18)12-20)17-3-1-2-14(8-17)15-9-26-13-27-10-15/h1-10,13H,11-12H2,(H2,24,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs |
Bioorg Med Chem Lett 22: 1854-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93 |
More data for this
Ligand-Target Pair | |
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