Found 194 hits with Last Name = 'michener' and Initial = 'ms' 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)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596252
(CHEMBL5190011)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164512
(CHEMBL3800286)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50580216
(MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...)Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596248
(CHEMBL5194897)Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596253
(CHEMBL5203401)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(CF)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596246
(CHEMBL5203915)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596249
(CHEMBL5170892)Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596250
(CHEMBL5204704)Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596255
(CHEMBL5195553)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM209918
(US9273042, 7 | US9556135, 17)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:30| Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596243
(CHEMBL5174392)Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596245
(CHEMBL5195634)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(CF)C(=N)N1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398693
(CHEMBL2178718)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM9488
(US8541427, 1)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596244
(CHEMBL5208596)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102945
(US8541427, 16)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19| Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398689
(CHEMBL2178713)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102946
(US8541427, 17)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19| Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102937
(US8541427, 8)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19| Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102944
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164509
(CHEMBL3798199)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596251
(CHEMBL5197842)Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(F)F)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164508
(CHEMBL3797321)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CC)c(F)c(OC)n1 |r| Show InChI InChI=1S/C18H20ClFN6O2S/c1-4-10-13(20)14(28-3)23-17(22-10)26-7-9-15(27)25(2)16(21)24-18(9,8-26)11-5-6-12(19)29-11/h5-6,9H,4,7-8H2,1-3H3,(H2,21,24)/t9-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596247
(CHEMBL5170080)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164507
(CHEMBL3798760)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CCC)c(F)c(OC)n1 |r| Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-5-11-14(21)15(29-3)24-18(23-11)27-8-10-16(28)26(2)17(22)25-19(10,9-27)12-6-7-13(20)30-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,25)/t10-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164510
(CHEMBL3798544)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102940
(US8541427, 11)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cccc1F |r,c:19| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102958
(US8541427, 29)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cc(F)c(F)c1F |r,c:19| Show InChI InChI=1S/C19H17F5N6O2/c1-7-12(22)15(32-3)27-18(26-7)30-5-8-16(31)29(2)17(25)28-19(8,6-30)11-9(20)4-10(21)13(23)14(11)24/h4,8H,5-6H2,1-3H3,(H2,25,28)/t8-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102941
(US8541427, 12)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1 |r,c:19| Show InChI InChI=1S/C19H21FN6O2/c1-11-14(20)15(28-3)23-18(22-11)26-9-13-16(27)25(2)17(21)24-19(13,10-26)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H2,21,24)/t13-,19+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164505
(CHEMBL3797680)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(SC)n1 |r| Show InChI InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164506
(CHEMBL3799339)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OCC)n1 |r| Show InChI InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102969
(US8541427, 40)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)ccc(F)c1F |r,c:19| Show InChI InChI=1S/C19H18F4N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-9-16(30)28(2)17(24)27-19(9,7-29)12-10(20)4-5-11(21)14(12)23/h4-5,9H,6-7H2,1-3H3,(H2,24,27)/t9-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164511
(CHEMBL3800447)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C17H16FN7O2S/c1-24-14(26)10-7-25(16-21-6-11(18)13(22-16)27-2)8-17(10,23-15(24)20)12-4-3-9(5-19)28-12/h3-4,6,10H,7-8H2,1-2H3,(H2,20,23)/t10-,17-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164504
(CHEMBL3799879)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(NC)n1 |r| Show InChI InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 336 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Homo sapiens (Human)) | BDBM9488
(US8541427, 1)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human histamine H2 receptor |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.89E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Motilin receptor
(Homo sapiens (Human)) | BDBM9488
(US8541427, 1)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human motilin receptor |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.91E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >3.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596243
(CHEMBL5174392)Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596252
(CHEMBL5190011)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596253
(CHEMBL5203401)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(CF)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM209918
(US9273042, 7 | US9556135, 17)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:30| Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1 | PDB
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UniChem
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596248
(CHEMBL5194897)Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50580216
(MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...)Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| | PDB
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PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596249
(CHEMBL5170892)Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50498583
(CHEMBL3609639)Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)C1CCc2c(F)c(Br)ccc2N(CC(F)(F)F)C1=O Show InChI InChI=1S/C25H21BrF4N6O2/c1-14-10-34(13-31-14)20-6-3-15(9-22(20)38-2)18-11-36(33-32-18)21-7-4-16-19(8-5-17(26)23(16)27)35(24(21)37)12-25(28,29)30/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3 | PDB
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Merck Research Laboratories Boston
Curated by ChEMBL
| Assay Description
Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by ... |
Bioorg Med Chem Lett 25: 3488-94 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.003
BindingDB Entry DOI: 10.7270/Q2MG7SHX |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596255
(CHEMBL5195553)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
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