Found 332 hits with Last Name = 'rajagopalan' and Initial = 'm' 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 |
Renin
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.600 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065395
(CHEMBL3401345)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2CC(CC2=O)c2cccc(Cl)c2)C(=N)N1 |r| Show InChI InChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065426
(CHEMBL3401348)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.20 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065424
(CHEMBL3401346)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29N5O2/c1-16(2)24(3)13-22(31)29(23(25)27-24)14-17-9-10-26-20(11-17)28-15-19(12-21(28)30)18-7-5-4-6-8-18/h4-11,16,19H,12-15H2,1-3H3,(H2,25,27)/t19-,24-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065425
(CHEMBL3401347)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2CC[C@@H](C2)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H31N5O/c1-17(2)24(3)14-22(30)29(23(25)27-24)15-18-9-11-26-21(13-18)28-12-10-20(16-28)19-7-5-4-6-8-19/h4-9,11,13,17,20H,10,12,14-16H2,1-3H3,(H2,25,27)/t20-,24-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065393
(CHEMBL3401344)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H29FN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-9-20(26)12-21(10-17)29-15-19(11-22(29)31)18-7-5-4-6-8-18/h4-10,12,16,19H,11,13-15H2,1-3H3,(H2,27,28)/t19-,25-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 19 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065391
(CHEMBL3401342)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 44 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 56 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 82 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065427
(CHEMBL3401349)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 86 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 180 | 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 CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065392
(CHEMBL3401343)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 420 | 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 renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 480 | 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 BACE2 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.10E+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 CathE (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 2.70E+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 CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.82E+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 BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD 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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.95E+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 CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM98678
(US8497286, 154)Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r| Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM50220297
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1 Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level |
Bioorg Med Chem Lett 17: 5330-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.08.013 BindingDB Entry DOI: 10.7270/Q21G0KZB |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477384
(CHEMBL248276)Show SMILES Fc1cc(F)cc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1 Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50382334
(CHEMBL1276678)Show SMILES CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)C[C@H]1CCCOC1 |r| Show InChI InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM17950
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r| Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489341
(CHEMBL2314617)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(C)(=O)=O)S(=O)(=O)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C21H21BrF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477389
(CHEMBL248285)Show SMILES Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1 Show InChI InChI=1S/C31H39ClFN3O4S/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477366
(CHEMBL537890)Show SMILES Cl.Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1 Show InChI InChI=1S/C31H39ClFN3O4S.ClH/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34;/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2;1H | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489349
(CHEMBL2314606)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCO)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50392953
(CHEMBL2152353)Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wU:4.4,2.2,wD:6.6,TLB:38:35:28.29.30:32,36:35:28:30.31.32,27:28:34.38.35:30.31.32,27:28:32:34.35.37,THB:38:29:32:34.35.37,37:35:28:30.31.32,37:31:28:34.38.35,(13.51,-6.54,;12.17,-7.31,;12.17,-8.85,;10.84,-9.62,;9.51,-8.85,;9.51,-7.31,;8.17,-9.62,;6.84,-8.85,;8.17,-11.16,;6.84,-11.93,;5.5,-11.17,;4.16,-11.94,;2.83,-11.17,;4.18,-13.47,;5.51,-14.24,;6.84,-13.48,;7.61,-14.81,;8.38,-13.48,;2.85,-14.25,;1.51,-13.49,;.18,-14.26,;.18,-15.8,;1.52,-16.57,;2.85,-15.8,;4.19,-16.57,;13.51,-9.62,;13.51,-11.16,;14.84,-8.86,;16.17,-9.63,;17.67,-9.21,;17.67,-7.62,;18.71,-6.39,;17.36,-6.87,;17.37,-8.35,;18.7,-8.84,;20.09,-8.5,;21.42,-9.26,;20.1,-6.97,;19.08,-9.77,)| Show InChI InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18?,19-,20?,21?,23+,25+,27?,30?/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank 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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477377
(CHEMBL248070)Show SMILES C[C@H]1CN(CCN1C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1)C(C)(CO)CO Show InChI InChI=1S/C30H39ClFN3O6S/c1-21-18-33(29(2,19-36)20-37)15-16-34(21)28(38)41-30(13-14-30)27-8-4-7-26(22-5-3-6-24(32)17-22)35(27)42(39,40)25-11-9-23(31)10-12-25/h3,5-6,9-12,17,21,26-27,36-37H,4,7-8,13-16,18-20H2,1-2H3/t21-,26?,27?/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-2
(Homo sapiens (Human)) | BDBM50393452
(CHEMBL2159511)Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production |
ACS Med Chem Lett 3: 892-896 (2012)
Article DOI: 10.1021/ml300044f BindingDB Entry DOI: 10.7270/Q2WD41PQ |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50393452
(CHEMBL2159511)Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489349
(CHEMBL2314606)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCO)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1 | PDB MMDB
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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50347010
(CHEMBL1796063)Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)cc(Br)c1C |r| Show InChI InChI=1S/C27H36BrN3O3/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3/t23-,24+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM103948
(US8569521, 144)Show SMILES CCS(=O)(=O)NC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H24ClF2NO5S2/c1-2-32(27,28)26-12-14-4-3-11-22(33(29,30)16-7-5-15(23)6-8-16)17(14)13-31-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001). |
US Patent US8569521 (2013)
BindingDB Entry DOI: 10.7270/Q2DR2T4D |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477372
(CHEMBL245413)Show SMILES CCN1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1 Show InChI InChI=1S/C27H32ClF2N3O4S/c1-2-31-12-14-32(15-13-31)26(34)37-27(10-11-27)25-5-3-4-24(19-16-21(29)18-22(30)17-19)33(25)38(35,36)23-8-6-20(28)7-9-23/h6-9,16-18,24-25H,2-5,10-15H2,1H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489349
(CHEMBL2314606)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)CCO)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H23ClF2O7S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19,26H,7-13H2/t16-,19-,22-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50393452
(CHEMBL2159511)Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50393452
(CHEMBL2159511)Show SMILES CS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay |
ACS Med Chem Lett 3: 892-896 (2012)
Article DOI: 10.1021/ml300044f BindingDB Entry DOI: 10.7270/Q2WD41PQ |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489338
(CHEMBL2314613)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(C)(=O)=O)S(=O)(=O)c1ccc(F)c(F)c1 |r| Show InChI InChI=1S/C21H20F4O6S2/c1-32(26,27)9-6-18-13-11-31-20-16(24)5-4-15(23)19(20)21(13,7-8-30-18)33(28,29)12-2-3-14(22)17(25)10-12/h2-5,10,13,18H,6-9,11H2,1H3/t13-,18-,21-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489342
(CHEMBL2314603)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)c1ncc[nH]1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489342
(CHEMBL2314603)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)c1ncc[nH]1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489342
(CHEMBL2314603)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)c1ncc[nH]1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H21ClF2N2O6S2/c24-14-1-3-15(4-2-14)36(31,32)23-8-11-33-19(7-12-35(29,30)22-27-9-10-28-22)16(23)13-34-21-18(26)6-5-17(25)20(21)23/h1-6,9-10,16,19H,7-8,11-13H2,(H,27,28)/t16-,19-,23-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477363
(CHEMBL248275)Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1 Show InChI InChI=1S/C27H33ClFN3O5S/c28-21-7-9-23(10-8-21)38(35,36)32-24(20-3-1-4-22(29)19-20)5-2-6-25(32)27(11-12-27)37-26(34)31-15-13-30(14-16-31)17-18-33/h1,3-4,7-10,19,24-25,33H,2,5-6,11-18H2 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-2
(Homo sapiens (Human)) | BDBM50393453
(CHEMBL2159510)Show SMILES CCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H23ClF2O6S2/c1-2-32(26,27)12-9-19-16-13-31-21-18(25)8-7-17(24)20(21)22(16,10-11-30-19)33(28,29)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-13H2,1H3/t16-,19-,22-/m0/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production |
ACS Med Chem Lett 3: 892-896 (2012)
Article DOI: 10.1021/ml300044f BindingDB Entry DOI: 10.7270/Q2WD41PQ |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50393453
(CHEMBL2159510)Show SMILES CCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H23ClF2O6S2/c1-2-32(26,27)12-9-19-16-13-31-21-18(25)8-7-17(24)20(21)22(16,10-11-30-19)33(28,29)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-13H2,1H3/t16-,19-,22-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich imm... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477371
(CHEMBL393712)Show SMILES C[C@H]1CN(CCO)CCN1C(=O)OC1(CC1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1 Show InChI InChI=1S/C28H35ClFN3O5S/c1-20-19-31(16-17-34)14-15-32(20)27(35)38-28(12-13-28)26-7-3-6-25(21-4-2-5-23(30)18-21)33(26)39(36,37)24-10-8-22(29)9-11-24/h2,4-5,8-11,18,20,25-26,34H,3,6-7,12-17,19H2,1H3/t20-,25?,26?/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489347
(CHEMBL2314602)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)c1ncn[nH]1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H20ClF2N3O6S2/c23-13-1-3-14(4-2-13)36(31,32)22-8-9-33-18(7-10-35(29,30)21-26-12-27-28-21)15(22)11-34-20-17(25)6-5-16(24)19(20)22/h1-6,12,15,18H,7-11H2,(H,26,27,28)/t15-,18-,22-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50489353
(CHEMBL2314609)Show SMILES [H][C@@]12COc3c(F)ccc(F)c3[C@@]1(CCO[C@H]2CCS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H23ClF2O6S2/c24-14-1-3-16(4-2-14)34(29,30)23-10-11-31-20(9-12-33(27,28)15-5-6-15)17(23)13-32-22-19(26)8-7-18(25)21(22)23/h1-4,7-8,15,17,20H,5-6,9-13H2/t17-,20-,23-/m0/s1 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs... |
Bioorg Med Chem Lett 23: 844-9 (2013)
Article DOI: 10.1016/j.bmcl.2012.11.047 BindingDB Entry DOI: 10.7270/Q2J96988 |
More data for this Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50477392
(CHEMBL247869)Show SMILES Fc1cccc(c1)C1CCCC(N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCC(F)(F)CC1 Show InChI InChI=1S/C31H37ClF3N3O4S/c32-23-7-9-26(10-8-23)43(40,41)38-27(22-3-1-4-24(33)21-22)5-2-6-28(38)30(13-14-30)42-29(39)37-17-11-25(12-18-37)36-19-15-31(34,35)16-20-36/h1,3-4,7-10,21,25,27-28H,2,5-6,11-20H2 | PDB MMDB
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes |
Bioorg Med Chem Lett 17: 511-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.10.011 BindingDB Entry DOI: 10.7270/Q26W9DTK |
More data for this Ligand-Target Pair | |