Found 400 hits with Last Name = 'murray' and Initial = 'jc' 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)) | BDBM223332
(US9315520, 19 | US9605007, Example 19 | US9744173,...)Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29| Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50452875
(CHEMBL4212046)Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)n1 |r,c:5| Show InChI InChI=1S/C18H21N5O3S2/c1-10-6-11-8-27-17(19)23-18(11,9-26-10)16-20-7-12(28-16)15(24)22-13-4-3-5-14(21-13)25-2/h3-5,7,10-11H,6,8-9H2,1-2H3,(H2,19,23)(H,21,22,24)/t10-,11-,18-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0330 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50452884
(CHEMBL4217023)Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1nc(NC(=O)c2ccc(OC)cc2)cs1 |r,c:5| Show InChI InChI=1S/C19H22N4O3S2/c1-11-7-13-8-28-18(20)23-19(13,10-26-11)17-22-15(9-27-17)21-16(24)12-3-5-14(25-2)6-4-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,20,23)(H,21,24)/t11-,13-,19-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0340 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50452883
(CHEMBL4203860)Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)c1 |r,c:5| Show InChI InChI=1S/C19H22N4O3S2/c1-11-6-12-9-27-18(20)23-19(12,10-26-11)17-21-8-15(28-17)16(24)22-13-4-3-5-14(7-13)25-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/t11-,12-,19-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.110 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50081070
(CHEMBL3421892)Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCC3)c3cc(F)ccc3Cl)C(F)(F)F)cc12 Show InChI InChI=1S/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human PR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081073
(CHEMBL3421889)Show SMILES [H][C@@]12C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]1(CC)c1ccc(O)cc1C=C2 |r,c:28| Show InChI InChI=1S/C23H26O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-13,18,24-26H,3,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM47353
(BDBM143220 | US9029362, 173 | US9687494, 25)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE2 |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081070
(CHEMBL3421892)Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCC3)c3cc(F)ccc3Cl)C(F)(F)F)cc12 Show InChI InChI=1S/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM143218
(US8940748, 34 | US9029362, 34 | US9687494, 34)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | <0.540 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081072
(CHEMBL3421890)Show SMILES [H][C@@]12C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]1(CC)c1ccc(O)cc1C(C)=C2 |r,c:29| Show InChI InChI=1S/C24H28O3/c1-4-23-15-22(3,26)24(27,17-8-6-5-7-9-17)14-18(23)12-16(2)20-13-19(25)10-11-21(20)23/h5-13,18,25-27H,4,14-15H2,1-3H3/t18-,22-,23-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081069
(CHEMBL3421871)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccc1 |r| Show InChI InChI=1S/C23H28O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-8,11-13,18,24-26H,3,9-10,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50452874
(CHEMBL4217620)Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
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 |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM312938
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7| Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081072
(CHEMBL3421890)Show SMILES [H][C@@]12C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]1(CC)c1ccc(O)cc1C(C)=C2 |r,c:29| Show InChI InChI=1S/C24H28O3/c1-4-23-15-22(3,26)24(27,17-8-6-5-7-9-17)14-18(23)12-16(2)20-13-19(25)10-11-21(20)23/h5-13,18,25-27H,4,14-15H2,1-3H3/t18-,22-,23-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081101
(CHEMBL3421879)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1nccs1 |r| Show InChI InChI=1S/C20H25NO3S/c1-3-19-12-18(2,23)20(24,17-21-8-9-25-17)11-14(19)5-4-13-10-15(22)6-7-16(13)19/h6-10,14,22-24H,3-5,11-12H2,1-2H3/t14-,18-,19-,20-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.790 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM143218
(US8940748, 34 | US9029362, 34 | US9687494, 34)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| 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 |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50452874
(CHEMBL4217620)Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
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 |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE2 |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081068
(CHEMBL3421872)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@](O)(CC)[C@@](O)(C2)c1ccccc1 |r| Show InChI InChI=1S/C24H30O3/c1-3-22-16-23(26,4-2)24(27,18-8-6-5-7-9-18)15-19(22)11-10-17-14-20(25)12-13-21(17)22/h5-9,12-14,19,25-27H,3-4,10-11,15-16H2,1-2H3/t19-,22-,23-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276129
((2S,4bR,8aR)-4b-Ethyl-7-phenyl-4b,5,6,7,8,8a,9,10-...)Show SMILES CC[C@@]12C[C@H](O)[C@@H](C[C@H]1CCc1cc(O)ccc21)c1ccccc1 |r| Show InChI InChI=1S/C22H26O2/c1-2-22-14-21(24)19(15-6-4-3-5-7-15)13-17(22)9-8-16-12-18(23)10-11-20(16)22/h3-7,10-12,17,19,21,23-24H,2,8-9,13-14H2,1H3/t17-,19+,21+,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank 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 |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081063
(CHEMBL3421875)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccc(C)cc1 |r| Show InChI InChI=1S/C24H30O3/c1-4-23-15-22(3,26)24(27,18-8-5-16(2)6-9-18)14-19(23)10-7-17-13-20(25)11-12-21(17)23/h5-6,8-9,11-13,19,25-27H,4,7,10,14-15H2,1-3H3/t19-,22-,23-,24-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank 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 Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276127
((2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylm...)Show SMILES CC[C@@]12C[C@H](O)[C@@](O)(C[C@H]1CCc1cc(OCc3cccnc3C)ccc21)c1ccccc1 |r| Show InChI InChI=1S/C29H33NO3/c1-3-28-18-27(31)29(32,23-9-5-4-6-10-23)17-24(28)12-11-21-16-25(13-14-26(21)28)33-19-22-8-7-15-30-20(22)2/h4-10,13-16,24,27,31-32H,3,11-12,17-19H2,1-2H3/t24-,27+,28-,29-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081062
(CHEMBL3421876)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccn1 |r| Show InChI InChI=1S/C22H27NO3/c1-3-21-14-20(2,25)22(26,19-6-4-5-11-23-19)13-16(21)8-7-15-12-17(24)9-10-18(15)21/h4-6,9-12,16,24-26H,3,7-8,13-14H2,1-2H3/t16-,20-,21-,22-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081101
(CHEMBL3421879)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1nccs1 |r| Show InChI InChI=1S/C20H25NO3S/c1-3-19-12-18(2,23)20(24,17-21-8-9-25-17)11-14(19)5-4-13-10-15(22)6-7-16(13)19/h6-10,14,22-24H,3-5,11-12H2,1-2H3/t14-,18-,19-,20-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081079
(CHEMBL3421886)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)C#CC |r| Show InChI InChI=1S/C20H26O3/c1-4-10-20(23)12-15-7-6-14-11-16(21)8-9-17(14)19(15,5-2)13-18(20,3)22/h8-9,11,15,21-23H,5-7,12-13H2,1-3H3/t15-,18-,19-,20+/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081062
(CHEMBL3421876)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccn1 |r| Show InChI InChI=1S/C22H27NO3/c1-3-21-14-20(2,25)22(26,19-6-4-5-11-23-19)13-16(21)8-7-15-12-17(24)9-10-18(15)21/h4-6,9-12,16,24-26H,3,7-8,13-14H2,1-2H3/t16-,20-,21-,22-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276434
((2R,4aR,10aR)-4a-Propyl-2-prop-1-ynyl-1,2,3,4,4a,9...)Show SMILES CCC[C@@]12CC[C@@](O)(C[C@H]1CCc1cc(O)ccc21)C#CC |r| Show InChI InChI=1S/C20H26O2/c1-3-9-19(22)11-12-20(10-4-2)16(14-19)6-5-15-13-17(21)7-8-18(15)20/h7-8,13,16,21-22H,4-6,10-12,14H2,1-2H3/t16-,19-,20-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081071
(CHEMBL3421891)Show SMILES [H][C@]12CC(=O)c3cc(OC(=O)c4ccccc4)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccc1 |r| Show InChI InChI=1S/C30H30O5/c1-3-29-19-28(2,33)30(34,21-12-8-5-9-13-21)18-22(29)16-26(31)24-17-23(14-15-25(24)29)35-27(32)20-10-6-4-7-11-20/h4-15,17,22,33-34H,3,16,18-19H2,1-2H3/t22-,28-,29-,30-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081079
(CHEMBL3421886)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)C#CC |r| Show InChI InChI=1S/C20H26O3/c1-4-10-20(23)12-15-7-6-14-11-16(21)8-9-17(14)19(15,5-2)13-18(20,3)22/h8-9,11,15,21-23H,5-7,12-13H2,1-3H3/t15-,18-,19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081095
(CHEMBL3421885)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)\C=C\C |r| Show InChI InChI=1S/C20H28O3/c1-4-10-20(23)12-15-7-6-14-11-16(21)8-9-17(14)19(15,5-2)13-18(20,3)22/h4,8-11,15,21-23H,5-7,12-13H2,1-3H3/b10-4+/t15-,18-,19-,20+/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM47353
(BDBM143220 | US9029362, 173 | US9687494, 25)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM143218
(US8940748, 34 | US9029362, 34 | US9687494, 34)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | <2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276438
((2R,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmeth...)Show SMILES CC[C@@]12CC[C@@](O)(C[C@H]1CCc1cc(OCc3cccnc3C)ccc21)C#CC |r| Show InChI InChI=1S/C26H31NO2/c1-4-12-25(28)13-14-26(5-2)22(17-25)9-8-20-16-23(10-11-24(20)26)29-18-21-7-6-15-27-19(21)3/h6-7,10-11,15-16,22,28H,5,8-9,13-14,17-18H2,1-3H3/t22-,25-,26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081075
(CHEMBL3421887)Show SMILES [H][C@]12CC(=O)c3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccc1 |r| Show InChI InChI=1S/C23H26O4/c1-3-22-14-21(2,26)23(27,15-7-5-4-6-8-15)13-16(22)11-20(25)18-12-17(24)9-10-19(18)22/h4-10,12,16,24,26-27H,3,11,13-14H2,1-2H3/t16-,21-,22-,23-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276126
((2R,3S,4aR,10aR)-4a-Ethyl-2-phenyl-1,2,3,4,4a,9,10...)Show SMILES CC[C@@]12C[C@H](O)[C@@](O)(C[C@H]1CCc1cc(O)ccc21)c1ccccc1 |r| Show InChI InChI=1S/C22H26O3/c1-2-21-14-20(24)22(25,16-6-4-3-5-7-16)13-17(21)9-8-15-12-18(23)10-11-19(15)21/h3-7,10-12,17,20,23-25H,2,8-9,13-14H2,1H3/t17-,20+,21-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM223400
(US9315520, 45 | US9315520, Example 45 | US9605007,...)Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C19H21F2N5O3S2/c1-9-3-12(29-17(20)21)5-23-14(9)15(27)24-13-7-30-16(25-13)19-8-28-10(2)4-11(19)6-31-18(22)26-19/h3,5,7,10-11,17H,4,6,8H2,1-2H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276437
((2R,4aR,10aR)-4a-Ethyl-2-prop-1-ynyl-7-(pyridin-4-...)Show SMILES CC[C@@]12CC[C@@](O)(C[C@H]1CCc1cc(OCc3ccncc3)ccc21)C#CC |r| Show InChI InChI=1S/C25H29NO2/c1-3-11-24(27)12-13-25(4-2)21(17-24)6-5-20-16-22(7-8-23(20)25)28-18-19-9-14-26-15-10-19/h7-10,14-16,21,27H,4-6,12-13,17-18H2,1-2H3/t21-,24-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50081645
(CHEMBL3422237)Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/m0/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f... |
J Med Chem 58: 3223-52 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00191 BindingDB Entry DOI: 10.7270/Q29W0H68 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136576
(US8865706, 16)Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4| Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f... |
J Med Chem 58: 3223-52 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00191 BindingDB Entry DOI: 10.7270/Q29W0H68 |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM143218
(US8940748, 34 | US9029362, 34 | US9687494, 34)Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagged BACE2 expressed in HEK293 cell membranes after 30 mins by parallel ... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276472
((2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylm...)Show SMILES CC[C@@]12C[C@H](O)[C@@](O)(C[C@H]1CCc1cc(OCc3cccnc3C)ccc21)C#CC |r| Show InChI InChI=1S/C26H31NO3/c1-4-12-26(29)15-21-9-8-19-14-22(30-17-20-7-6-13-27-18(20)3)10-11-23(19)25(21,5-2)16-24(26)28/h6-7,10-11,13-14,21,24,28-29H,5,8-9,15-17H2,1-3H3/t21-,24+,25-,26+/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50081069
(CHEMBL3421871)Show SMILES [H][C@]12CCc3cc(O)ccc3[C@]1(CC)C[C@@](C)(O)[C@@](O)(C2)c1ccccc1 |r| Show InChI InChI=1S/C23H28O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-8,11-13,18,24-26H,3,9-10,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by EL... |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276171
((2R,4aS,10aR)-4a-Propenyl-2-prop-1-ynyl-1,2,3,4,4a...)Show SMILES C\C=C\[C@@]12CC[C@@](O)(C[C@H]1CCc1cc(O)ccc21)C#CC |r| Show InChI InChI=1S/C20H24O2/c1-3-9-19(22)11-12-20(10-4-2)16(14-19)6-5-15-13-17(21)7-8-18(15)20/h4,7-8,10,13,16,21-22H,5-6,11-12,14H2,1-2H3/b10-4+/t16-,19-,20-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276128
((2R,3R,4aR,10aR)-4a-Ethyl-2-phenyl-1,2,3,4,4a,9,10...)Show SMILES CC[C@@]12C[C@@H](O)[C@@](O)(C[C@H]1CCc1cc(O)ccc21)c1ccccc1 |r| Show InChI InChI=1S/C22H26O3/c1-2-21-14-20(24)22(25,16-6-4-3-5-7-16)13-17(21)9-8-15-12-18(23)10-11-19(15)21/h3-7,10-12,17,20,23-25H,2,8-9,13-14H2,1H3/t17-,20-,21-,22-/m1/s1 | PDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity to human GR |
J Med Chem 58: 2658-77 (2015)
Article DOI: 10.1021/jm501601b BindingDB Entry DOI: 10.7270/Q2GM891C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM223396
(US9315520, 7 | US9315520, Example 7 | US9605007, E...)Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7| Show InChI InChI=1S/C17H18ClN5O2S2/c1-9-4-10-6-27-16(19)23-17(10,8-25-9)15-22-13(7-26-15)21-14(24)12-3-2-11(18)5-20-12/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,19,23)(H,21,24)/t9-,10-,17-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50276128
((2R,3R,4aR,10aR)-4a-Ethyl-2-phenyl-1,2,3,4,4a,9,10...)Show SMILES CC[C@@]12C[C@@H](O)[C@@](O)(C[C@H]1CCc1cc(O)ccc21)c1ccccc1 |r| Show InChI InChI=1S/C22H26O3/c1-2-21-14-20(24)22(25,16-6-4-3-5-7-16)13-17(21)9-8-15-12-18(23)10-11-19(15)21/h3-7,10-12,17,20,23-25H,2,8-9,13-14H2,1H3/t17-,20-,21-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research & Development
Curated by ChEMBL
| Assay Description Binding affinity to human glucocorticoid receptor |
J Med Chem 52: 1731-43 (2009)
Article DOI: 10.1021/jm801512v BindingDB Entry DOI: 10.7270/Q23778M0 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM312940
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |c:7| Show InChI InChI=1S/C18H18N6O2S2/c1-10-4-12-7-28-17(20)24-18(12,9-26-10)16-23-14(8-27-16)22-15(25)13-3-2-11(5-19)6-21-13/h2-3,6,8,10,12H,4,7,9H2,1H3,(H2,20,24)(H,22,25)/t10-,12-,18-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for... |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM312938
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7| Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay |
J Med Chem 61: 4476-4504 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM41536
(US8865706, 15)Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13| Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31) | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f... |
J Med Chem 58: 3223-52 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00191 BindingDB Entry DOI: 10.7270/Q29W0H68 |
More data for this Ligand-Target Pair | |