Found 29 hits with Last Name = 'kerrad' and Initial = 's' 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 |
|---|
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28962
(cyclohexyl sulfone-based compound, 5 | {4-[(4-chlo...)Show SMILES OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:2.1,wD:5.8,(6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H19ClF2O3S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13,23H,7-10,12H2/t13-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.70 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28989
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)N1CCC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;7.88,8.85,;9.11,7.93,;8.19,6.7,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H23ClF2N2O4S2/c22-15-2-5-18(6-3-15)31(27,28)21(19-14-16(23)4-7-20(19)24)10-8-17(9-11-21)25-32(29,30)26-12-1-13-26/h2-7,14,17,25H,1,8-13H2/t17-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.150 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28966
(cyclohexyl sulfone-based compound, 9 | {4-[(4-chlo...)Show SMILES CNC(=O)OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:6.5,wD:9.12,(10.8,5.68,;9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H22ClF2NO4S/c1-25-20(26)29-13-14-8-10-21(11-9-14,18-12-16(23)4-7-19(18)24)30(27,28)17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26)/t14-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.510 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28968
(({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorophe...)Show SMILES NC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C20H21ClF2N2O3S/c21-14-1-4-16(5-2-14)29(27,28)20(17-11-15(22)3-6-18(17)23)9-7-13(8-10-20)12-25-19(24)26/h1-6,11,13H,7-10,12H2,(H3,24,25,26)/t13-,20+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28970
([({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES CCNS(=O)(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:8.7,wD:11.14,(12.14,4.91,;10.8,5.68,;9.47,4.91,;8.13,5.68,;7.05,6.77,;8.9,7.02,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H25ClF2N2O4S2/c1-2-25-32(29,30)26-14-15-9-11-21(12-10-15,19-13-17(23)5-8-20(19)24)31(27,28)18-6-3-16(22)4-7-18/h3-8,13,15,25-26H,2,9-12,14H2,1H3/t15-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.70 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28972
(2-{1-[(4-chlorobenzene)sulfonyl]-4-[(cyclopropanes...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)C2CC2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.9,7.02,;9.67,5.68,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C22H23ClF2O4S2/c23-16-1-4-19(5-2-16)31(28,29)22(20-13-17(24)3-8-21(20)25)11-9-15(10-12-22)14-30(26,27)18-6-7-18/h1-5,8,13,15,18H,6-7,9-12,14H2/t15-,22+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28974
(2-{4-[(benzenesulfonyl)methyl]-1-[(4-chlorobenzene...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.13,7.22,;9.47,7.99,;10.8,7.22,;10.8,5.68,;9.47,4.91,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C25H23ClF2O4S2/c26-19-6-9-22(10-7-19)34(31,32)25(23-16-20(27)8-11-24(23)28)14-12-18(13-15-25)17-33(29,30)21-4-2-1-3-5-21/h1-11,16,18H,12-15,17H2/t18-,25+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 8.80 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28976
(2-{1-[(4-chlorobenzene)sulfonyl]-4-{[(2-methoxyben...)Show SMILES COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:12.12,wD:15.19,(10.8,2.6,;9.47,3.37,;9.47,4.91,;10.8,5.68,;10.8,7.22,;9.47,7.99,;8.13,7.22,;8.13,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3/t18-,26+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.510 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28978
(cyclohexyl sulfone-based compound, 22 | {4-[(4-chl...)Show SMILES NS(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(8.13,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H20ClF2NO4S2/c20-14-1-4-16(5-2-14)29(26,27)19(17-11-15(21)3-6-18(17)22)9-7-13(8-10-19)12-28(23,24)25/h1-6,11,13H,7-10,12H2,(H2,23,24,25)/t13-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.20 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28980
(1-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)N2CCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.13,7.22,;9.67,7.22,;9.67,5.68,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C22H24ClF2NO4S2/c23-17-2-5-19(6-3-17)32(29,30)22(20-14-18(24)4-7-21(20)25)10-8-16(9-11-22)15-31(27,28)26-12-1-13-26/h2-7,14,16H,1,8-13,15H2/t16-,22+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.360 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28982
(cyclohexyl sulfone-based compound, 28 | {4-[(4-chl...)Show SMILES NC(=O)O[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:4.3,wD:7.10,(6.8,7.99,;5.47,7.22,;4.13,7.99,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H18ClF2NO4S/c20-12-1-4-15(5-2-12)28(25,26)19(16-11-13(21)3-6-17(16)22)9-7-14(8-10-19)27-18(23)24/h1-6,11,14H,7-10H2,(H2,23,24)/t14-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28984
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(6.8,7.99,;5.47,7.22,;3.98,7.62,;5.47,8.76,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H20ClF2NO4S2/c1-28(24,25)23-15-8-10-19(11-9-15,17-12-14(21)4-7-18(17)22)29(26,27)16-5-2-13(20)3-6-16/h2-7,12,15,23H,8-11H2,1H3/t15-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.20 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28986
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;6.75,9.15,;7.16,6.09,;8.44,8.02,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.650 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28988
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;7.47,9.07,;8.98,9.35,;9.98,8.18,;9.47,6.73,;7.95,6.45,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C23H21ClF2N2O4S2/c24-16-4-7-19(8-5-16)33(29,30)23(20-15-17(25)6-9-21(20)26)12-10-18(11-13-23)28-34(31,32)22-3-1-2-14-27-22/h1-9,14-15,18,28H,10-13H2/t18-,23+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.660 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28990
(4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoropheny...)Show SMILES O[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:1.0,wD:4.7,(5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C18H17ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11,14,22H,7-10H2/t14-,18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 10.7 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28963
(2-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES OC(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:4.3,wD:7.10,(6.8,3.37,;6.8,4.91,;8.13,5.68,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C20H19ClF2O4S/c21-14-1-4-16(5-2-14)28(26,27)20(17-12-15(22)3-6-18(17)23)9-7-13(8-10-20)11-19(24)25/h1-6,12-13H,7-11H2,(H,24,25)/t13-,20+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 21.2 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28965
(2-{1-[(4-chlorobenzene)sulfonyl]-4-(iodomethyl)cyc...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CI)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H18ClF2IO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10,12H2/t13-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 14.3 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28967
(N-({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorop...)Show SMILES CC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H22ClF2NO3S/c1-14(26)25-13-15-8-10-21(11-9-15,19-12-17(23)4-7-20(19)24)29(27,28)18-5-2-16(22)3-6-18/h2-7,12,15H,8-11,13H2,1H3,(H,25,26)/t15-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28969
(cyclohexyl sulfone-based compound, 12 | methyl N-(...)Show SMILES COC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:6.5,wD:9.12,(10.8,5.68,;9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H22ClF2NO4S/c1-29-20(26)25-13-14-8-10-21(11-9-14,18-12-16(23)4-7-19(18)24)30(27,28)17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26)/t14-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28971
(1-({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorop...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CN2C(=O)CCC2=O)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;8.24,5.45,;8.65,6.94,;9.2,4.25,;8.35,2.96,;6.87,3.37,;5.66,2.41,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C23H22ClF2NO4S/c24-16-1-4-18(5-2-16)32(30,31)23(19-13-17(25)3-6-20(19)26)11-9-15(10-12-23)14-27-21(28)7-8-22(27)29/h1-6,13,15H,7-12,14H2/t15-,23+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28973
(2-{1-[(4-chlorobenzene)sulfonyl]-4-[(trifluorometh...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;9.47,6.45,;7.36,7.02,;8.9,4.35,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C20H18ClF5O4S2/c21-14-1-4-16(5-2-14)32(29,30)19(17-11-15(22)3-6-18(17)23)9-7-13(8-10-19)12-31(27,28)20(24,25)26/h1-6,11,13H,7-10,12H2/t13-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 21.5 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28975
(2-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)Show SMILES Oc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.11,wD:14.18,(9.47,3.37,;9.47,4.91,;10.8,5.68,;10.8,7.22,;9.47,7.99,;8.13,7.22,;8.13,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C25H23ClF2O5S2/c26-18-5-8-20(9-6-18)35(32,33)25(21-15-19(27)7-10-22(21)28)13-11-17(12-14-25)16-34(30,31)24-4-2-1-3-23(24)29/h1-10,15,17,29H,11-14,16H2/t17-,25+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.650 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28977
(2-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)c2ccccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.13,7.22,;9.47,7.99,;10.8,7.22,;10.8,5.68,;9.47,4.91,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C24H22ClF2NO4S2/c25-18-4-7-20(8-5-18)34(31,32)24(21-15-19(26)6-9-22(21)27)12-10-17(11-13-24)16-33(29,30)23-3-1-2-14-28-23/h1-9,14-15,17H,10-13,16H2/t17-,24+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28979
(cyclohexyl sulfone-based compound, 23 | {4-[(4-chl...)Show SMILES CN(C)S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:7.6,wD:10.13,(8.13,7.22,;8.13,5.68,;9.47,4.91,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H24ClF2NO4S2/c1-25(2)30(26,27)14-15-9-11-21(12-10-15,19-13-17(23)5-8-20(19)24)31(28,29)18-6-3-16(22)4-7-18/h3-8,13,15H,9-12,14H2,1-2H3/t15-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.10 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28981
(4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoropheny...)Show SMILES N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:1.0,wD:4.7,(5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C18H18ClF2NO2S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11,14H,7-10,22H2/t14-,18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 510 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28983
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES CC(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:4.3,wD:7.10,(6.8,7.99,;5.47,7.22,;4.13,7.99,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C20H20ClF2NO3S/c1-13(25)24-16-8-10-20(11-9-16,18-12-15(22)4-7-19(18)23)28(26,27)17-5-2-14(21)3-6-17/h2-7,12,16H,8-11H2,1H3,(H,24,25)/t16-,20+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 35 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28985
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES CCCS(=O)(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:7.6,wD:10.13,(9.47,7.99,;8.13,7.22,;6.8,7.99,;5.47,7.22,;3.98,7.62,;5.47,8.76,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C21H24ClF2NO4S2/c1-2-13-30(26,27)25-17-9-11-21(12-10-17,19-14-16(23)5-8-20(19)24)31(28,29)18-6-3-15(22)4-7-18/h3-8,14,17,25H,2,9-13H2,1H3/t17-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.820 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28987
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;7,9.16,;8.48,9.59,;9.35,8.31,;8.4,7.1,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C22H20ClF2NO4S3/c23-15-3-6-18(7-4-15)32(27,28)22(19-14-16(24)5-8-20(19)25)11-9-17(10-12-22)26-33(29,30)21-2-1-13-31-21/h1-8,13-14,17,26H,9-12H2/t17-,22+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.25 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1
(Homo sapiens (Human)) | BDBM28964
(cyclohexyl sulfone-based compound, 7 | {4-[(4-chlo...)Show SMILES NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:2.1,wD:5.8,(6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)| Show InChI InChI=1S/C19H20ClF2NO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10,12,23H2/t13-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 148 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr... |
Bioorg Med Chem Lett 16: 280-4 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ |
More data for this
Ligand-Target Pair | |
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