Found 62 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 |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031614
(CHEMBL3359758)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031617
(CHEMBL3359760)Show SMILES CC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031619
(CHEMBL3359757)Show SMILES Cc1ccc(cc1)-c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031625
(CHEMBL3359751)Show SMILES COC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C24H23FN4O4/c1-23(2,30-3)12-31-15-10-18-21(28-11-15)33-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-32-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031627
(CHEMBL3359749)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H23FN4O3/c1-23(2,3)12-30-15-10-18-21(28-11-15)32-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-31-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031626
(CHEMBL3359750)Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031618
(CHEMBL3359759)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H15F2N5O2/c25-20-10-13(5-7-28-20)15-9-18-22(30-11-15)33-19-4-3-14(16-2-1-6-29-21(16)26)8-17(19)24(18)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031628
(CHEMBL3359748)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)13-29-17-10-19-21(27-12-17)31-20-7-6-15(16-5-4-8-26-11-16)9-18(20)24(19)14-30-22(25)28-24/h4-12H,13-14H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031623
(CHEMBL3359753)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(4-1-7-27-21)14-5-6-20-18(9-14)24(13-31-23(26)29-24)19-10-16(11-28-22(19)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031622
(CHEMBL3359754)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H21FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031621
(CHEMBL3359755)Show SMILES CC1(C)OCCC(=C1)c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:6,25| Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)17-11-20-23(30-13-17)34-21-6-5-15(18-4-3-8-29-22(18)27)10-19(21)26(20)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031615
(CHEMBL3359762)Show SMILES CC(C)(O)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H19FN4O3/c1-23(2,30)8-7-14-10-18-21(28-12-14)32-19-6-5-15(16-4-3-9-27-20(16)25)11-17(19)24(18)13-31-22(26)29-24/h3-6,9-12,30H,13H2,1-2H3,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031629
(CHEMBL3359747)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031624
(CHEMBL3359752)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031616
(CHEMBL3359761)Show SMILES COC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C25H21FN4O3/c1-24(2,31-3)9-8-15-11-19-22(29-13-15)33-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-32-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031620
(CHEMBL3359756)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)N1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H20FN5O3/c24-20-16(2-1-5-26-20)14-3-4-19-17(10-14)23(13-31-22(25)28-23)18-11-15(12-27-21(18)32-19)29-6-8-30-9-7-29/h1-5,10-12H,6-9,13H2,(H2,25,28)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031627
(CHEMBL3359749)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H23FN4O3/c1-23(2,3)12-30-15-10-18-21(28-11-15)32-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-31-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031628
(CHEMBL3359748)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)13-29-17-10-19-21(27-12-17)31-20-7-6-15(16-5-4-8-26-11-16)9-18(20)24(19)14-30-22(25)28-24/h4-12H,13-14H2,1-3H3,(H2,25,28)/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 | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031629
(CHEMBL3359747)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031614
(CHEMBL3359758)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031619
(CHEMBL3359757)Show SMILES Cc1ccc(cc1)-c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031621
(CHEMBL3359755)Show SMILES CC1(C)OCCC(=C1)c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:6,25| Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)17-11-20-23(30-13-17)34-21-6-5-15(18-4-3-8-29-22(18)27)10-19(21)26(20)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/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 | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031623
(CHEMBL3359753)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(4-1-7-27-21)14-5-6-20-18(9-14)24(13-31-23(26)29-24)19-10-16(11-28-22(19)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031615
(CHEMBL3359762)Show SMILES CC(C)(O)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H19FN4O3/c1-23(2,30)8-7-14-10-18-21(28-12-14)32-19-6-5-15(16-4-3-9-27-20(16)25)11-17(19)24(18)13-31-22(26)29-24/h3-6,9-12,30H,13H2,1-2H3,(H2,26,29)/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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031624
(CHEMBL3359752)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031625
(CHEMBL3359751)Show SMILES COC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C24H23FN4O4/c1-23(2,30-3)12-31-15-10-18-21(28-11-15)33-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-32-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/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 | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031618
(CHEMBL3359759)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H15F2N5O2/c25-20-10-13(5-7-28-20)15-9-18-22(30-11-15)33-19-4-3-14(16-2-1-6-29-21(16)26)8-17(19)24(18)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/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 | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031627
(CHEMBL3359749)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H23FN4O3/c1-23(2,3)12-30-15-10-18-21(28-11-15)32-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-31-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/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 | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031616
(CHEMBL3359761)Show SMILES COC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C25H21FN4O3/c1-24(2,31-3)9-8-15-11-19-22(29-13-15)33-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-32-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031620
(CHEMBL3359756)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)N1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H20FN5O3/c24-20-16(2-1-5-26-20)14-3-4-19-17(10-14)23(13-31-22(25)28-23)18-11-15(12-27-21(18)32-19)29-6-8-30-9-7-29/h1-5,10-12H,6-9,13H2,(H2,25,28)/t23-/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 | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031628
(CHEMBL3359748)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)13-29-17-10-19-21(27-12-17)31-20-7-6-15(16-5-4-8-26-11-16)9-18(20)24(19)14-30-22(25)28-24/h4-12H,13-14H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
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PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031629
(CHEMBL3359747)Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1 | PDB
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PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031617
(CHEMBL3359760)Show SMILES CC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
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antibodypedia
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PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031616
(CHEMBL3359761)Show SMILES COC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C25H21FN4O3/c1-24(2,31-3)9-8-15-11-19-22(29-13-15)33-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-32-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
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KEGG
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antibodypedia
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| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031617
(CHEMBL3359760)Show SMILES CC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C25H21FN4O2/c1-24(2,3)9-8-15-11-19-22(29-13-15)32-20-7-6-16(17-5-4-10-28-21(17)26)12-18(20)25(19)14-31-23(27)30-25/h4-7,10-13H,14H2,1-3H3,(H2,27,30)/t25-/m0/s1 | PDB
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
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MCE
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| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE2 (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031623
(CHEMBL3359753)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(4-1-7-27-21)14-5-6-20-18(9-14)24(13-31-23(26)29-24)19-10-16(11-28-22(19)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031624
(CHEMBL3359752)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/m0/s1 | PDB
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KEGG
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antibodypedia
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031615
(CHEMBL3359762)Show SMILES CC(C)(O)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C24H19FN4O3/c1-23(2,30)8-7-14-10-18-21(28-12-14)32-19-6-5-15(16-4-3-9-27-20(16)25)11-17(19)24(18)13-31-22(26)29-24/h3-6,9-12,30H,13H2,1-2H3,(H2,26,29)/t24-/m0/s1 | PDB
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KEGG
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antibodypedia
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031622
(CHEMBL3359754)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H21FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,26,29)/t24-/m0/s1 | PDB
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KEGG
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antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031621
(CHEMBL3359755)Show SMILES CC1(C)OCCC(=C1)c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:6,25| Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)17-11-20-23(30-13-17)34-21-6-5-15(18-4-3-8-29-22(18)27)10-19(21)26(20)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/m0/s1 | PDB
MMDB
KEGG
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antibodypedia
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031625
(CHEMBL3359751)Show SMILES COC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:23| Show InChI InChI=1S/C24H23FN4O4/c1-23(2,30-3)12-31-15-10-18-21(28-11-15)33-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-32-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/t24-/m0/s1 | PDB
MMDB
KEGG
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antibodypedia
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031614
(CHEMBL3359758)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1 | PDB
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KEGG
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antibodypedia
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| CHEMBL
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PC sid
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| Article
PubMed
| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031619
(CHEMBL3359757)Show SMILES Cc1ccc(cc1)-c1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
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antibodypedia
GoogleScholar
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE2 (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031618
(CHEMBL3359759)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H15F2N5O2/c25-20-10-13(5-7-28-20)15-9-18-22(30-11-15)33-19-4-3-14(16-2-1-6-29-21(16)26)8-17(19)24(18)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031620
(CHEMBL3359756)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)N1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H20FN5O3/c24-20-16(2-1-5-26-20)14-3-4-19-17(10-14)23(13-31-22(25)28-23)18-11-15(12-27-21(18)32-19)29-6-8-30-9-7-29/h1-5,10-12H,6-9,13H2,(H2,25,28)/t23-/m0/s1 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031622
(CHEMBL3359754)Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)C1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H21FN4O3/c25-21-17(2-1-7-27-21)15-3-4-20-18(10-15)24(13-31-23(26)29-24)19-11-16(12-28-22(19)32-20)14-5-8-30-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,26,29)/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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031626
(CHEMBL3359750)Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 248 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin E (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin E (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50031626
(CHEMBL3359750)Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50031613
(CHEMBL3359763)Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50031612
(CHEMBL3354688)Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1 |r,c:22| Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
J Med Chem 57: 9811-31 (2014)
Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW |
More data for this
Ligand-Target Pair | |
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